1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide

C16H24N2O2S — CID 60681191

IUPAC1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C16H24N2O2S/c1-15(2,3)12-16(4,5)18-21(19,20)11-14-9-7-6-8-13(14)10-17/h6-9,18H,11-12H2,1-5H3
InChIKeyBOFAZAWUOOFXEO-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.19
Rot. Bonds5

About 1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide

1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide (PubChem CID 60681191) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
PubChem CID60681191
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
SMILESCC(C)(C)CC(C)(C)NS(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C16H24N2O2S/c1-15(2,3)12-16(4,5)18-21(19,20)11-14-9-7-6-8-13(14)10-17/h6-9,18H,11-12H2,1-5H3
InChIKeyBOFAZAWUOOFXEO-UHFFFAOYSA-N
XLogP3.19
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid
CID 79814363
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CID 115360457
4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000966
1-(2-cyanophenyl)-N-(4-ethylphenyl)methanesulfonamide
CID 29267673
1-(2-cyanophenyl)-N-(2,2,2-trifluoroethoxy)methanesulfonamide
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N-(6-bromo-2-pyridinyl)-1-(2-cyanophenyl)methanesulfonamide
CID 43520677
1-(2-cyanophenyl)-N-(2-cyclopentylethyl)methanesulfonamide
CID 60733971
N-(2-cyanopropan-2-yl)-1-(2-methylphenyl)methanesulfonamide
CID 110406269
3-[(2-cyanophenyl)methylsulfonylamino]propanamide
CID 43553730
1-(2-cyanophenyl)-N-(6-methoxy-3-pyridinyl)methanesulfonamide
CID 29037208
1-(2-cyanophenyl)-N-[(1-ethylcyclopentyl)methyl]methanesulfonamide
CID 103830233
2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
CID 167686431

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?
The IUPAC name of 1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide (CID 60681191) is 1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?
The canonical SMILES for 1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide is CC(C)(C)CC(C)(C)NS(=O)(=O)Cc1ccccc1C#N.
What is the InChIKey of 1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?
The InChIKey is BOFAZAWUOOFXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-15(2,3)12-16(4,5)18-21(19,20)11-14-9-7-6-8-13(14)10-17/h6-9,18H,11-12H2,1-5H3.
What are the key properties of 1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide?
1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide is sourced from PubChem (CID 60681191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).