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Chemical ID: 6023562

c1cc(sc1)CN(Cc2ccc(cc2)F)C(=O)CN(C3CC3)C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

Chemical ID:

6023562

Name [?]:

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

SMILES [?]:

c1cc(sc1)CN(Cc2ccc(cc2)F)C(=O)CN(C3CC3)C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C24H21ClFN3O4S/c25-21-10-5-17(12-22(21)29(32)33)24(31)28(19-8-9-19)15-23(30)27(14-20-2-1-11-34-20)13-16-3-6-18(26)7-4-16/h1-7,10-12,19H,8-9,13-15H2

InChi Info:

AuxInfo=1/0/N:1,2,10,14,26,11,13,21,22,27,5,30,8,6,18,9,25,12,20,3,28,29,16,23,34,15,7,19,31,17,24,32,33,4/E:(3,4)(6,7)(8,9)(32,33)/CRV:29.5/rA:34nCCCSCCNCCCCCCCFCOCNCCCCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s7;d16;s16;s18;s19;s20;s20s21;s19;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClFN₃O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	5.81828
Area:	648.413
Solvation:	-10.392
Coulombic:	-48.4433

Bond Count [?]

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

Chemical Properties

Molecular Weight:	501.958
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.46
LogP (Chemaxon):	4.34

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