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Chemical ID: 5555684

Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3ccc(cc3)S(=O)(=O)N)c4ccccc4

Chemical ID:

5555684

Name [?]:

2-(8-methyl-2-oxo-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-N-(4-sulfamoylphenyl)-acetamide

SMILES [?]:

Cc1c(c2c(s1)ncn(c2=O)CC(=O)Nc3ccc(cc3)S(=O)(=O)N)c4ccccc4

InChi [?]:

InChI=1/C21H18N4O4S2/c1-13-18(14-5-3-2-4-6-14)19-20(30-13)23-12-25(21(19)27)11-17(26)24-15-7-9-16(10-8-15)31(22,28)29/h2-10,12H,11H2,1H3,(H,24,26)(H2,22,28,29)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,27,31,17,21,18,20,12,8,2,26,16,19,13,3,4,5,10,25,7,15,9,14,11,23,24,6,22/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:31.6/rA:31nCCCCCSNCNCOCCONCCCCCCSOONCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;d22;s22;s3;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈N₄O₄S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2739
Area:	651.357
Solvation:	-5.01004
Coulombic:	-58.2537

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	454.524
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	1.1
LogP (Chemaxon):	2.36

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value