4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile

C16H24N2O2S — CID 79591977

IUPAC4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile
SMILESCC(C)CCC(C)NCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H24N2O2S/c1-13(2)4-5-14(3)18-10-11-21(19,20)16-8-6-15(12-17)7-9-16/h6-9,13-14,18H,4-5,10-11H2,1-3H3
InChIKeyGQIUGSVPTABXSK-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.75
Rot. Bonds8

About 4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile

4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile (PubChem CID 79591977) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile
PubChem CID79591977
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile
SMILESCC(C)CCC(C)NCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H24N2O2S/c1-13(2)4-5-14(3)18-10-11-21(19,20)16-8-6-15(12-17)7-9-16/h6-9,13-14,18H,4-5,10-11H2,1-3H3
InChIKeyGQIUGSVPTABXSK-UHFFFAOYSA-N
XLogP2.75
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile
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3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide
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N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile (CID 79591977) is 4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile is CC(C)CCC(C)NCCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile?
The InChIKey is GQIUGSVPTABXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13(2)4-5-14(3)18-10-11-21(19,20)16-8-6-15(12-17)7-9-16/h6-9,13-14,18H,4-5,10-11H2,1-3H3.
What are the key properties of 4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile?
4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile has a molecular weight of 308.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79591977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).