1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one

C18H25NO3S — CID 101482478

IUPAC1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one
SMILESCCCCCC1C=CCN(S(=O)(=O)c2ccc(C)cc2)C(=O)C1
InChIInChI=1S/C18H25NO3S/c1-3-4-5-7-16-8-6-13-19(18(20)14-16)23(21,22)17-11-9-15(2)10-12-17/h6,8-12,16H,3-5,7,13-14H2,1-2H3
InChIKeyZAFJBENAFDBRNC-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.67
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one

1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one (PubChem CID 101482478) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one
PubChem CID101482478
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one
SMILESCCCCCC1C=CCN(S(=O)(=O)c2ccc(C)cc2)C(=O)C1
InChIInChI=1S/C18H25NO3S/c1-3-4-5-7-16-8-6-13-19(18(20)14-16)23(21,22)17-11-9-15(2)10-12-17/h6,8-12,16H,3-5,7,13-14H2,1-2H3
InChIKeyZAFJBENAFDBRNC-UHFFFAOYSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 10946908
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Sulfonamide deriv., 7c
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3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
N-cyclohexyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1210859
3-{4-[(isobutylamino)sulfonyl]phenyl}-N-(2-phenylethyl)propanamide
CID 1289346
N-ethyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 2971751
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 3437887
4-cyclohexyl-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 16294017
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one (CID 101482478) is 1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one is CCCCCC1C=CCN(S(=O)(=O)c2ccc(C)cc2)C(=O)C1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one?
The InChIKey is ZAFJBENAFDBRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-3-4-5-7-16-8-6-13-19(18(20)14-16)23(21,22)17-11-9-15(2)10-12-17/h6,8-12,16H,3-5,7,13-14H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one?
1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one has a molecular weight of 335.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 101482478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).