4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one

C19H28N2O2S — CID 146108814

IUPAC4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one
SMILESO=C1CC(Nc2cccc(CS(=O)C3CCCCC3)c2)CCCN1
InChIInChI=1S/C19H28N2O2S/c22-19-13-17(8-5-11-20-19)21-16-7-4-6-15(12-16)14-24(23)18-9-2-1-3-10-18/h4,6-7,12,17-18,21H,1-3,5,8-11,13-14H2,(H,20,22)
InChIKeyYQHPZQYBKQCZPL-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.35
Rot. Bonds5

About 4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one

4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one (PubChem CID 146108814) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one.

Molecular Properties

Compound Name4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one
PubChem CID146108814
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one
SMILESO=C1CC(Nc2cccc(CS(=O)C3CCCCC3)c2)CCCN1
InChIInChI=1S/C19H28N2O2S/c22-19-13-17(8-5-11-20-19)21-16-7-4-6-15(12-16)14-24(23)18-9-2-1-3-10-18/h4,6-7,12,17-18,21H,1-3,5,8-11,13-14H2,(H,20,22)
InChIKeyYQHPZQYBKQCZPL-UHFFFAOYSA-N
XLogP3.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(cyclohexylsulfinylmethyl)phenyl]piperidine-4-carboxamide
CID 119327208
N-[3-(cyclohexylsulfinylmethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119327223
N-[3-(cyclohexylsulfinylmethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119789972
N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide
CID 166405123
[3-(cyclopentylsulfinylmethyl)phenyl]methanamine
CID 81333401
4-(3-fluoro-4-methylanilino)azepan-2-one
CID 63904631
1-[3-[[(R)-cyclohexylsulfinyl]methyl]phenyl]-3-(2-methoxyethyl)urea
CID 95980460
4-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]butanamide
CID 119327228
3-(cyclopentylsulfinylmethyl)benzonitrile
CID 63791036
4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one
CID 63905394
4-chloro-N-[3-(cyclopentylsulfinylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 123288315
N-[3-(cyclohexylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 86963458

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one?
The IUPAC name of 4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one (CID 146108814) is 4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one.
What is the SMILES notation for 4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one?
The canonical SMILES for 4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one is O=C1CC(Nc2cccc(CS(=O)C3CCCCC3)c2)CCCN1.
What is the InChIKey of 4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one?
The InChIKey is YQHPZQYBKQCZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c22-19-13-17(8-5-11-20-19)21-16-7-4-6-15(12-16)14-24(23)18-9-2-1-3-10-18/h4,6-7,12,17-18,21H,1-3,5,8-11,13-14H2,(H,20,22).
What are the key properties of 4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one?
4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one has a molecular weight of 348.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylsulfinylmethyl)anilino]azepan-2-one is sourced from PubChem (CID 146108814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).