2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile

C14H18N2O3S — CID 59027972

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
SMILESCC1(O)CCCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C14H18N2O3S/c1-14(17)7-4-9-16(10-8-14)20(18,19)13-6-3-2-5-12(13)11-15/h2-3,5-6,17H,4,7-10H2,1H3
InChIKeyPQJODVGLSNFLNL-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.48
Rot. Bonds2

About 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile

2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile (PubChem CID 59027972) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
PubChem CID59027972
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
SMILESCC1(O)CCCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C14H18N2O3S/c1-14(17)7-4-9-16(10-8-14)20(18,19)13-6-3-2-5-12(13)11-15/h2-3,5-6,17H,4,7-10H2,1H3
InChIKeyPQJODVGLSNFLNL-UHFFFAOYSA-N
XLogP1.48
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile (CID 59027972) is 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile is CC1(O)CCCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile?
The InChIKey is PQJODVGLSNFLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(17)7-4-9-16(10-8-14)20(18,19)13-6-3-2-5-12(13)11-15/h2-3,5-6,17H,4,7-10H2,1H3.
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile?
2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile has a molecular weight of 294.38 g/mol, XLogP of 1.48, 2 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)sulfonylbenzonitrile is sourced from PubChem (CID 59027972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).