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Chemical ID: 7337257

Cc1cc(c(c(c1)C)NC(=O)CNC(=O)c2ccc(c(c2)[N+](=O)[O-])Sc3ccccc3)C

Chemical ID:

7337257

Name [?]:

3-nitro-4-phenylsulfanyl-N-[(2,4,6-trimethylphenyl)carbamoylmethyl]benzamide

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CNC(=O)c2ccc(c(c2)[N+](=O)[O-])Sc3ccccc3)C

InChi [?]:

InChI=1/C24H23N3O4S/c1-15-11-16(2)23(17(3)12-15)26-22(28)14-25-24(29)18-9-10-21(20(13-18)27(30)31)32-19-7-5-4-6-8-19/h4-13H,14H2,1-3H3,(H,25,29)(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,8,32,29,28,30,27,31,17,18,7,3,21,12,2,6,4,16,26,20,19,10,5,14,13,9,22,11,15,23,24,25/E:(2,3)(5,6)(7,8)(11,12)(16,17)(30,31)/CRV:27.5/rA:32nCCCCCCCCNCOCNCOCCCCCCN+OO-SCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;s25;s26;d27;s28;d29;d26s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₄S
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.23966
Area:	691.544
Solvation:	-9.04894
Coulombic:	-54.6601

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	449.523
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.02
LogP (Chemaxon):	4.59

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