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Chemical ID: 6023744

CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl

Chemical ID:

6023744

Name [?]:

4-chloro-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-3-nitro-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C25H25ClFN3O4S/c1-3-17(2)29(25(32)19-8-11-22(26)23(13-19)30(33)34)16-24(31)28(15-21-5-4-12-35-21)14-18-6-9-20(27)10-7-18/h4-13,17H,3,14-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,4,2,21,20,12,16,27,13,15,28,22,31,10,18,6,3,11,26,14,19,29,30,7,24,35,17,9,5,32,8,25,33,34,23/E:(6,7)(9,10)(33,34)/CRV:30.5/rA:35cCCCCNCCONCCCCCCCFCCCCCSCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s5;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅ClFN₃O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	7.64069
Area:	703.437
Solvation:	-9.94523
Coulombic:	-50.2244

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	518.001
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.16
LogP (Chemaxon):	5.16

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

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Chemical Mix	Source	External ID	Descriptor	Value