ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7369441

CCOc1cc(c(cc1N2CCOCC2)OCC)NC(=O)c3ccc(cc3)S(=O)(=O)N4CC(OC(C4)C)C

Chemical ID:

7369441

Name [?]:

N-(2,5-diethoxy-4-morpholino-phenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-benzamide

SMILES [?]:

CCOc1cc(c(cc1N2CCOCC2)OCC)NC(=O)c3ccc(cc3)S(=O)(=O)N4CC(OC(C4)C)C

InChi [?]:

InChI=1/C27H37N3O7S/c1-5-35-25-16-24(29-11-13-34-14-12-29)26(36-6-2)15-23(25)28-27(31)21-7-9-22(10-8-21)38(32,33)30-17-19(3)37-20(4)18-30/h7-10,15-16,19-20H,5-6,11-14,17-18H2,1-4H3,(H,28,31)

InChi Info:

AuxInfo=1/1/N:18,1,37,38,17,2,23,27,24,26,11,15,12,14,5,8,36,32,35,33,22,25,6,9,7,4,20,19,10,31,21,29,30,13,16,3,34,28/E:(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(32,33)/CRV:38.6/rA:38cCCOCCCCCCNCCOCCOCCNCOCCCCCCSOONCCOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s10s14;s7;s16;s17;s6;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;d28;s28;s31;s32;s33;s34;s31s35;s35;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₇N₃O₇S
All Atoms:	75
Heavy Atoms:	38
Chiral Atoms:	2

ZAP Information [?]

Total:	12.1448
Area:	803.962
Solvation:	-7.95422
Coulombic:	-65.8302

Bond Count [?]

All:	41
Single:	32
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	547.665
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	3.09
LogP (Chemaxon):	2.81

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value