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Chemical ID: 5915450

COCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5915450

Name [?]:

N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-(2-methoxyethyl)-3-nitro-benzamide

SMILES [?]:

COCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H25N3O5S/c1-32-13-12-25(24(29)20-9-5-10-21(15-20)27(30)31)18-23(28)26(17-22-11-6-14-33-22)16-19-7-3-2-4-8-19/h2-11,14-15H,12-13,16-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,27,20,12,16,26,28,19,4,3,21,30,10,17,6,11,25,29,18,7,23,5,9,31,8,24,32,33,2,22/E:(3,4)(7,8)(30,31)/CRV:27.5/rA:33nCOCCNCCONCCCCCCCCCCCCSCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅N₃O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	5.52738
Area:	671.601
Solvation:	-11.2626
Coulombic:	-53.7145

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	467.539
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.94
LogP (Chemaxon):	3.12

Name Annotations

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

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