3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile

C15H20N2O3S — CID 107404581

IUPAC3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C15H20N2O3S/c1-12-4-5-13(11-16)10-14(12)21(19,20)17-8-3-6-15(2,18)7-9-17/h4-5,10,18H,3,6-9H2,1-2H3
InChIKeyIXHZFHOKRQANQQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.79
Rot. Bonds2

About 3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile

3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile (PubChem CID 107404581) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
PubChem CID107404581
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C15H20N2O3S/c1-12-4-5-13(11-16)10-14(12)21(19,20)17-8-3-6-15(2,18)7-9-17/h4-5,10,18H,3,6-9H2,1-2H3
InChIKeyIXHZFHOKRQANQQ-UHFFFAOYSA-N
XLogP1.79
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
CID 107404572
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362
3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 107392659
1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol
CID 107404137
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 81102847
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103357670
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403545
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile (CID 107404581) is 3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile?
The InChIKey is IXHZFHOKRQANQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-4-5-13(11-16)10-14(12)21(19,20)17-8-3-6-15(2,18)7-9-17/h4-5,10,18H,3,6-9H2,1-2H3.
What are the key properties of 3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile?
3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 107404581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).