2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide

C17H24ClNOS — CID 7041193

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNOS/c1-12-4-3-5-16(13(12)2)19-17(20)11-21-10-14-6-8-15(18)9-7-14/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,19,20)/t12-,13-,16-/m1/s1
InChIKeySRDWFTKISOHMIB-XJKCOSOUSA-N
MW325.90 g/mol
LogP4.51
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 7041193) has the molecular formula C17H24ClNOS and a molecular weight of 325.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID7041193
Molecular FormulaC17H24ClNOS
Molecular Weight325.90 g/mol
Exact Mass325.13
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNOS/c1-12-4-3-5-16(13(12)2)19-17(20)11-21-10-14-6-8-15(18)9-7-14/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,19,20)/t12-,13-,16-/m1/s1
InChIKeySRDWFTKISOHMIB-XJKCOSOUSA-N
XLogP4.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2374570
3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 5215656
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11925427
N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
CID 4987743
2-[(4-chlorophenyl)methyl-methylamino]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11929339
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 11903811
2-(2,5-dichlorophenyl)sulfanyl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11917970
2-[3-[(4-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 3244784
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 112815574
4-(4-chlorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxobutanamide
CID 7999635
4-(4-chlorophenyl)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxobutanamide
CID 11920520
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide (CID 7041193) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is SRDWFTKISOHMIB-XJKCOSOUSA-N. The full InChI is InChI=1S/C17H24ClNOS/c1-12-4-3-5-16(13(12)2)19-17(20)11-21-10-14-6-8-15(18)9-7-14/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,19,20)/t12-,13-,16-/m1/s1.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 325.90 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 7041193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).