1-(benzenesulfonyl)-4-methylazepan-4-ol

C13H19NO3S — CID 107407045

IUPAC1-(benzenesulfonyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H19NO3S/c1-13(15)8-5-10-14(11-9-13)18(16,17)12-6-3-2-4-7-12/h2-4,6-7,15H,5,8-11H2,1H3
InChIKeyPDACJMGGNASBEB-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.61
Rot. Bonds2

About 1-(benzenesulfonyl)-4-methylazepan-4-ol

1-(benzenesulfonyl)-4-methylazepan-4-ol (PubChem CID 107407045) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-methylazepan-4-ol
PubChem CID107407045
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-(benzenesulfonyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H19NO3S/c1-13(15)8-5-10-14(11-9-13)18(16,17)12-6-3-2-4-7-12/h2-4,6-7,15H,5,8-11H2,1H3
InChIKeyPDACJMGGNASBEB-UHFFFAOYSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[4-(methylamino)phenyl]sulfonylazepan-4-ol
CID 107405201
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
1-[4-(ethylamino)phenyl]sulfonyl-4-methylazepan-4-ol
CID 107408422
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
CID 107405922
2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide
CID 107404607
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid
CID 107404061
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 81102847
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
9-(benzenesulfonyl)-2-methyl-2,9-diazaspiro[5.5]undecane
CID 3233376
1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403545
4-hydroxy-4-methylazepane-1-sulfonamide
CID 107406904

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(benzenesulfonyl)-4-methylazepan-4-ol (CID 107407045) is 1-(benzenesulfonyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(benzenesulfonyl)-4-methylazepan-4-ol is CC1(O)CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-methylazepan-4-ol?
The InChIKey is PDACJMGGNASBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(15)8-5-10-14(11-9-13)18(16,17)12-6-3-2-4-7-12/h2-4,6-7,15H,5,8-11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-methylazepan-4-ol?
1-(benzenesulfonyl)-4-methylazepan-4-ol has a molecular weight of 269.37 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107407045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).