3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol

C16H21NO3S — CID 60824742

IUPAC3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO3S/c1-14-8-9-15(7-6-12-18)13-16(14)21(19,20)17-10-4-2-3-5-11-17/h8-9,13,18H,2-5,10-12H2,1H3
InChIKeyKDVWBRQZHAPKDK-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.90
Rot. Bonds2

About 3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol

3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol (PubChem CID 60824742) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
PubChem CID60824742
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO3S/c1-14-8-9-15(7-6-12-18)13-16(14)21(19,20)17-10-4-2-3-5-11-17/h8-9,13,18H,2-5,10-12H2,1H3
InChIKeyKDVWBRQZHAPKDK-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60823863
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylpyrrolidine-3,4-diol
CID 106673160
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103357670
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015385
3-[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)phenyl]prop-2-yn-1-amine
CID 62967135
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60824779
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol (CID 60824742) is 3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol is Cc1ccc(C#CCO)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol?
The InChIKey is KDVWBRQZHAPKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-14-8-9-15(7-6-12-18)13-16(14)21(19,20)17-10-4-2-3-5-11-17/h8-9,13,18H,2-5,10-12H2,1H3.
What are the key properties of 3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol?
3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol has a molecular weight of 307.42 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 60824742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).