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Chemical ID: 5930443

c1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5

Chemical ID:

5930443

Name [?]:

N-cyclohexyl-8-(4-phenylsulfonyloxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

c1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5

InChi [?]:

InChI=1/C25H25N3O3S/c29-32(30,22-11-5-2-6-12-22)31-21-16-14-19(15-17-21)24-25(26-20-9-3-1-4-10-20)28-18-8-7-13-23(28)27-24/h2,5-8,11-18,20,26H,1,3-4,9-10H2

InChi Info:

AuxInfo=1/0/N:30,1,29,31,2,6,22,21,28,32,3,5,23,13,15,12,16,20,14,27,11,4,24,17,18,26,25,19,8,9,10,7/E:(3,4)(5,6)(9,10)(11,12)(14,15)(16,17)(29,30)/CRV:32.6/rA:32nCCCCCCSOOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;d7;s7;s10;s11;d12;s13;d14;d11s15;s14;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s18;s26;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1635
Area:	635.265
Solvation:	-2.71817
Coulombic:	-35.5072

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	447.55
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.87
LogP (Chemaxon):	5.74

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

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

Chemical Mix	Source	External ID	Descriptor	Value