N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide

C22H25ClN2O2S — CID 22776748

IUPACN-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H25ClN2O2S/c1-15-7-8-17(23)13-20(15)25-21(26)14-28-19-11-9-18(10-12-19)24-22(27)16-5-3-2-4-6-16/h7-13,16H,2-6,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyMDIOBLCTBSESFL-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.90
Rot. Bonds6

About N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide

N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 22776748) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID22776748
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC NameN-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H25ClN2O2S/c1-15-7-8-17(23)13-20(15)25-21(26)14-28-19-11-9-18(10-12-19)24-22(27)16-5-3-2-4-6-16/h7-13,16H,2-6,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyMDIOBLCTBSESFL-UHFFFAOYSA-N
XLogP5.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22778483
4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22782039
N-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22777720
3-chloro-N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22781799
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 112998029
N-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712134
2-(4-amino-3-methylphenyl)sulfanyl-N-(5-chloro-2-methylphenyl)acetamide
CID 79127669
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]cycloheptanecarboxamide
CID 131911889
N-(5-chloro-2-methylphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145686
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79131790
N-[4-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]phenyl]cyclopropanecarboxamide
CID 26059347

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide (CID 22776748) is N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide is Cc1ccc(Cl)cc1NC(=O)CSc1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is MDIOBLCTBSESFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-15-7-8-17(23)13-20(15)25-21(26)14-28-19-11-9-18(10-12-19)24-22(27)16-5-3-2-4-6-16/h7-13,16H,2-6,14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide?
N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 416.97 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 22776748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).