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Chemical ID: 5915580

CCC(C)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5915580

Name [?]:

N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-4-nitro-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,4,2,14,13,15,20,12,16,19,26,30,27,29,21,10,17,6,3,11,25,28,18,7,23,9,5,31,8,24,32,33,22/E:(5,6)(8,9)(11,12)(13,14)(31,32)/CRV:28.5/rA:33cCCCCNCCONCCCCCCCCCCCCSCOCCCCCCN+OO-/rB:s1;s2;s3;s3;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;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₃O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	8.08353
Area:	674.43
Solvation:	-8.77721
Coulombic:	-48.6339

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:	4.38
LogP (Chemaxon):	4.51

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