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

C21H21Cl2NO2S — CID 22777720

IUPACN-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESO=C(CSc1ccc(NC(=O)C2CCCCC2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2NO2S/c22-15-6-11-18(19(23)12-15)20(25)13-27-17-9-7-16(8-10-17)24-21(26)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,24,26)
InChIKeyKWDGERAYSFUPSE-UHFFFAOYSA-N
MW422.38 g/mol
LogP6.49
Rot. Bonds6

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

N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 22777720) has the molecular formula C21H21Cl2NO2S and a molecular weight of 422.38 g/mol. Its IUPAC name is N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID22777720
Molecular FormulaC21H21Cl2NO2S
Molecular Weight422.38 g/mol
Exact Mass421.07
IUPAC NameN-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESO=C(CSc1ccc(NC(=O)C2CCCCC2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2NO2S/c22-15-6-11-18(19(23)12-15)20(25)13-27-17-9-7-16(8-10-17)24-21(26)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,24,26)
InChIKeyKWDGERAYSFUPSE-UHFFFAOYSA-N
XLogP6.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22776748
N-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712134
1-(2,4-dichlorophenyl)-2-(4-fluorophenyl)sulfanylethanone
CID 43411730
4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22782039
N-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 19299409
2,4-dichloro-N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 23098450
N-[4-(2-amino-2-oxoethyl)sulfanylphenyl]cyclopropanecarboxamide
CID 19317764
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299392
2-(4-chlorophenyl)-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22779193
N-(4-bromophenyl)-1-(2,4-dichlorobenzoyl)piperidine-4-carboxamide
CID 2294764

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide (CID 22777720) is N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide is O=C(CSc1ccc(NC(=O)C2CCCCC2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is KWDGERAYSFUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO2S/c22-15-6-11-18(19(23)12-15)20(25)13-27-17-9-7-16(8-10-17)24-21(26)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,24,26).
What are the key properties of N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 422.38 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 22777720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).