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Chemical ID: 5915664

CCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

5915664

Name [?]:

N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-4-methyl-3-nitro-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C25H27N3O4S/c1-3-13-26(25(30)21-12-11-19(2)23(15-21)28(31)32)18-24(29)27(17-22-10-7-14-33-22)16-20-8-5-4-6-9-20/h4-12,14-15H,3,13,16-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,2,13,12,14,19,11,15,18,26,25,3,20,29,9,16,5,27,10,24,17,28,6,22,4,8,30,7,23,31,32,21/E:(5,6)(8,9)(31,32)/CRV:28.5/rA:33nCCCNCCONCCCCCCCCCCCCSCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s4;d22;s22;s24;d25;s26;d27;d24s28;s28;d30;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₃O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.14671
Area:	670.409
Solvation:	-8.61351
Coulombic:	-48.1997

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	465.566
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.14
LogP (Chemaxon):	4.56

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

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Chemical Mix	Source	External ID	Descriptor	Value