1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one

C16H21NO4S — CID 10990933

IUPAC1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one
SMILESCC(=O)CC1CCCCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H21NO4S/c1-12-6-8-15(9-7-12)22(20,21)17-10-4-3-5-14(16(17)19)11-13(2)18/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyRIZOMKXYDBZAIQ-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.29
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one

1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one (PubChem CID 10990933) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one
PubChem CID10990933
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one
SMILESCC(=O)CC1CCCCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H21NO4S/c1-12-6-8-15(9-7-12)22(20,21)17-10-4-3-5-14(16(17)19)11-13(2)18/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyRIZOMKXYDBZAIQ-UHFFFAOYSA-N
XLogP2.29
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
CID 11175806
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
N-methyl-N'-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280451
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
CID 101424960

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one (CID 10990933) is 1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one is CC(=O)CC1CCCCN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one?
The InChIKey is RIZOMKXYDBZAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12-6-8-15(9-7-12)22(20,21)17-10-4-3-5-14(16(17)19)11-13(2)18/h6-9,14H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one?
1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one has a molecular weight of 323.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one is sourced from PubChem (CID 10990933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).