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Chemical ID: 4658251

Cc1ccc(cc1)S(=O)(=O)Nc2nc3n(n2)C(CC(=O)N3)c4ccccc4

Chemical ID:

4658251

Name [?]:

4-methyl-N-(3-oxo-5-phenyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-dien-8-yl)-benzenesulfonamide

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)Nc2nc3n(n2)C(CC(=O)N3)c4ccccc4

InChi [?]:

InChI=1/C18H17N5O3S/c1-12-7-9-14(10-8-12)27(25,26)22-17-20-18-19-16(24)11-15(23(18)21-17)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H2,19,20,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,25,24,26,23,27,3,7,4,6,18,2,22,5,17,19,12,14,21,13,16,11,15,20,9,10,8/E:(3,4)(5,6)(7,8)(9,10)(25,26)/CRV:27.6/rA:27cCCCCCCCSOONCNCNNCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s14s19;s17;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₅O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6416
Area:	563.768
Solvation:	-3.45264
Coulombic:	-46.7976

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	383.425
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.53
LogP (Chemaxon):	3.19

Name Annotations

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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