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Chemical ID: 6022971

c1cc(cc(c1)[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C5CC5

Chemical ID:

6022971

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-cyclopropyl-3-nitro-benzamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C5CC5

InChi [?]:

InChI=1/C25H23N3O6S/c29-24(15-27(19-7-8-19)25(30)18-3-1-4-20(12-18)28(31)32)26(14-21-5-2-10-35-21)13-17-6-9-22-23(11-17)34-16-33-22/h1-6,9-12,19H,7-8,13-16H2

InChi Info:

AuxInfo=1/0/N:1,30,2,6,29,19,34,35,20,31,23,4,17,27,13,25,18,3,33,5,28,21,22,14,10,16,12,7,15,11,8,9,26,24,32/E:(7,8)(31,32)/CRV:28.5/rA:35nCCCCCCN+OO-CONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s16;s27;d28;s29;d30;s28s31;s12;s33;s33s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₆S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.67423
Area:	665.124
Solvation:	-9.95387
Coulombic:	-62.9351

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.533
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.43
LogP (Chemaxon):	3.36

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