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Chemical ID: 4498425

Cc1c(oc2c1c(nc(n2)SCC(=O)Nc3ccc(cc3)S(=O)(=O)N)NC(=O)c4ccccc4)C

Chemical ID:

4498425

Name [?]:

N-[7,8-dimethyl-3-[(4-sulfamoylphenyl)carbamoylmethylsulfanyl]-9-oxa-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl]benzamide

SMILES [?]:

Cc1c(oc2c1c(nc(n2)SCC(=O)Nc3ccc(cc3)S(=O)(=O)N)NC(=O)c4ccccc4)C

InChi [?]:

InChI=1/C23H21N5O5S2/c1-13-14(2)33-22-19(13)20(26-21(30)15-6-4-3-5-7-15)27-23(28-22)34-12-18(29)25-16-8-10-17(11-9-16)35(24,31)32/h3-11H,12H2,1-2H3,(H,25,29)(H2,24,31,32)(H,26,27,28,30)

InChi Info:

AuxInfo=1/1/N:1,35,32,31,33,30,34,17,21,18,20,12,2,3,29,16,19,13,6,7,27,5,9,25,15,26,8,10,14,28,23,24,4,11,22/E:(4,5)(6,7)(8,9)(10,11)(31,32)/CRV:35.6/rA:35nCCCOCCCNCNSCCONCCCCCCSOONNCOCCCCCCC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;d22;s22;s7;s26;d27;s27;s29;d30;s31;d32;d29s33;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₅O₅S₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2253
Area:	742.216
Solvation:	-6.33004
Coulombic:	-75.6025

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	511.576
H-Bond Donors:	4
H-Bond Acceptors:	7
XLogP:	2.34
LogP (Chemaxon):	3.89

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value