N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide

C21H22Cl2N2O2S — CID 18907642

IUPACN-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESO=C(CSc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O2S/c22-18-10-9-16(12-19(18)23)24-20(26)13-28-17-8-4-7-15(11-17)25-21(27)14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6,13H2,(H,24,26)(H,25,27)
InChIKeyGQVSVEDJZNUTIM-UHFFFAOYSA-N
MW437.39 g/mol
LogP6.24
Rot. Bonds6

About N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide

N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 18907642) has the molecular formula C21H22Cl2N2O2S and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID18907642
Molecular FormulaC21H22Cl2N2O2S
Molecular Weight437.39 g/mol
Exact Mass436.08
IUPAC NameN-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESO=C(CSc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O2S/c22-18-10-9-16(12-19(18)23)24-20(26)13-28-17-8-4-7-15(11-17)25-21(27)14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6,13H2,(H,24,26)(H,25,27)
InChIKeyGQVSVEDJZNUTIM-UHFFFAOYSA-N
XLogP6.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18907682
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
N-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 19299409
N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908218
ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 18901321
4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22782039
N-(4-chloro-3-hydroxyphenyl)cyclooctanecarboxamide
CID 65023340
1-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 16909974
4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494
1-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 16909954
N-[4-[(2-aminoacetyl)amino]-2-chlorophenyl]cyclohexanecarboxamide
CID 39186036
N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22776748

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide (CID 18907642) is N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide is O=C(CSc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is GQVSVEDJZNUTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2S/c22-18-10-9-16(12-19(18)23)24-20(26)13-28-17-8-4-7-15(11-17)25-21(27)14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6,13H2,(H,24,26)(H,25,27).
What are the key properties of N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 437.39 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 18907642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).