2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile

C15H20N2O3S — CID 107404576

IUPAC2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1(O)CCCN(S(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H20N2O3S/c1-15(18)7-4-9-17(10-8-15)21(19,20)12-14-6-3-2-5-13(14)11-16/h2-3,5-6,18H,4,7-10,12H2,1H3
InChIKeyDWYJNKDFPUWBJQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.62
Rot. Bonds3

About 2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile

2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 107404576) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile
PubChem CID107404576
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1(O)CCCN(S(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H20N2O3S/c1-15(18)7-4-9-17(10-8-15)21(19,20)12-14-6-3-2-5-13(14)11-16/h2-3,5-6,18H,4,7-10,12H2,1H3
InChIKeyDWYJNKDFPUWBJQ-UHFFFAOYSA-N
XLogP1.62
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
CID 103990260
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66084595
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
1-[(2-cyanophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 43079033
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 63620460

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile (CID 107404576) is 2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile is CC1(O)CCCN(S(=O)(=O)Cc2ccccc2C#N)CC1.
What is the InChIKey of 2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is DWYJNKDFPUWBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(18)7-4-9-17(10-8-15)21(19,20)12-14-6-3-2-5-13(14)11-16/h2-3,5-6,18H,4,7-10,12H2,1H3.
What are the key properties of 2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile?
2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 107404576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).