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Chemical ID: 6025003

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC=C)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6025003

Name [?]:

N-allyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-nitro-benzamide

SMILES [?]:

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC=C)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H24FN3O4S/c1-3-12-27(25(31)20-5-4-6-22(14-20)29(32)33)17-24(30)28(16-23-18(2)11-13-34-23)15-19-7-9-21(26)10-8-19/h3-11,13-14H,1,12,15-17H2,2H3

InChi Info:

AuxInfo=1/0/N:23,1,22,28,27,29,11,15,12,14,3,21,4,31,9,7,19,2,10,26,13,30,6,17,24,16,20,8,32,18,25,33,34,5/E:(7,8)(9,10)(32,33)/CRV:29.5/rA:34nCCCCSCCNCCCCCCCFCOCNCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;d22;s20;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄FN₃O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	7.05307
Area:	692.416
Solvation:	-10.2573
Coulombic:	-51.7393

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	481.54
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.05
LogP (Chemaxon):	4.63

Name Annotations

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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