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

C15H18ClNO3S — CID 60824588

IUPAC3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
SMILESO=S(=O)(c1ccc(C#CCO)cc1Cl)N1CCCCCC1
InChIInChI=1S/C15H18ClNO3S/c16-14-12-13(6-5-11-18)7-8-15(14)21(19,20)17-9-3-1-2-4-10-17/h7-8,12,18H,1-4,9-11H2
InChIKeyJERZZNWQOGWTKJ-UHFFFAOYSA-N
MW327.83 g/mol
LogP2.25
Rot. Bonds2

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

3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol (PubChem CID 60824588) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
PubChem CID60824588
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
SMILESO=S(=O)(c1ccc(C#CCO)cc1Cl)N1CCCCCC1
InChIInChI=1S/C15H18ClNO3S/c16-14-12-13(6-5-11-18)7-8-15(14)21(19,20)17-9-3-1-2-4-10-17/h7-8,12,18H,1-4,9-11H2
InChIKeyJERZZNWQOGWTKJ-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.25
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-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
CID 60824742
3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824255
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
CID 60823041
3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60823863
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
CID 54926247
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60822912
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60925262

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol (CID 60824588) is 3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol is O=S(=O)(c1ccc(C#CCO)cc1Cl)N1CCCCCC1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol?
The InChIKey is JERZZNWQOGWTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c16-14-12-13(6-5-11-18)7-8-15(14)21(19,20)17-9-3-1-2-4-10-17/h7-8,12,18H,1-4,9-11H2.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol?
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol has a molecular weight of 327.83 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 60824588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).