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Chemical ID: 7255272

Cc1ccc(cc1)NC(=O)C(C)NC2=NS(=O)(=O)c3c2cccc3

Chemical ID:

7255272

Name [?]:

2-[(9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)amino]-N-(p-tolyl)propanamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)C(C)NC2=NS(=O)(=O)c3c2cccc3

InChi [?]:

InChI=1/C17H17N3O3S/c1-11-7-9-13(10-8-11)19-17(21)12(2)18-16-14-5-3-4-6-15(14)24(22,23)20-16/h3-10,12H,1-2H3,(H,18,20)(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,12,22,23,21,24,3,7,4,6,2,11,5,20,19,14,9,13,8,15,10,17,18,16/E:(7,8)(9,10)(22,23)/CRV:24.6/rA:24cCCCCCCCNCOCCNCNSOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;d16;s16;s14s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₃O₃S
All Atoms:	41
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	10.568
Area:	542.47
Solvation:	-2.99378
Coulombic:	-40.4645

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	343.401
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.79
LogP (Chemaxon):	3.0

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

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

Chemical Mix	Source	External ID	Descriptor	Value