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Chemical ID: 7369583

COc1ccc(cc1NC(=O)CCCNC(=O)c2ccc(cc2)Cl)S(=O)(=O)N3CCOCC3

Chemical ID:

7369583

Name [?]:

4-chloro-N-[3-[(2-methoxy-5-morpholinosulfonyl-phenyl)carbamoyl]propyl]benzamide

SMILES [?]:

COc1ccc(cc1NC(=O)CCCNC(=O)c2ccc(cc2)Cl)S(=O)(=O)N3CCOCC3

InChi [?]:

InChI=1/C22H26ClN3O6S/c1-31-20-9-8-18(33(29,30)26-11-13-32-14-12-26)15-19(20)25-21(27)3-2-10-24-22(28)16-4-6-17(23)7-5-16/h4-9,15H,2-3,10-14H2,1H3,(H,24,28)(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,13,12,19,23,20,22,5,4,14,29,33,30,32,7,18,21,6,8,3,10,16,24,15,9,28,11,17,26,27,2,31,25/E:(4,5)(6,7)(11,12)(13,14)(29,30)/CRV:33.6/rA:33nCOCCCCCCNCOCCCNCOCCCCCCClSOONCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s6;d25;d25;s25;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆ClN₃O₆S
All Atoms:	59
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.945
Area:	736.247
Solvation:	-6.46115
Coulombic:	-64.3502

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	495.977
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	1.91
LogP (Chemaxon):	1.51

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value