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Chemical ID: 6022936

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C(C)C

Chemical ID:

6022936

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-4-methyl-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4)C(C)C

InChi [?]:

InChI=1/C26H27N3O6S/c1-17(2)28(26(31)20-8-6-18(3)22(12-20)29(32)33)15-25(30)27(14-21-5-4-10-36-21)13-19-7-9-23-24(11-19)35-16-34-23/h4-12,17H,13-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:35,36,1,31,30,3,20,4,21,32,24,6,18,28,14,26,34,2,19,5,29,7,22,23,15,11,17,13,8,16,12,9,10,27,25,33/E:(1,2)(32,33)/CRV:29.5/rA:36nCCCCCCCN+OO-CONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22s26;s17;s28;d29;s30;d31;s29s32;s13;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₆S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	6.75419
Area:	669.337
Solvation:	-9.97924
Coulombic:	-63.1891

Bond Count [?]

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

Chemical Properties

Molecular Weight:	509.575
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	4.0
LogP (Chemaxon):	4.19

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