N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide

C13H18N2O2S — CID 55261185

IUPACN-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O2S/c1-11(2)7-8-18(16,17)15-10-13-5-3-12(9-14)4-6-13/h3-6,11,15H,7-8,10H2,1-2H3
InChIKeyKEYLHZBKVWCJEL-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.02
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide

N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide (PubChem CID 55261185) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide
PubChem CID55261185
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O2S/c1-11(2)7-8-18(16,17)15-10-13-5-3-12(9-14)4-6-13/h3-6,11,15H,7-8,10H2,1-2H3
InChIKeyKEYLHZBKVWCJEL-UHFFFAOYSA-N
XLogP2.02
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyanophenyl)methyl]-2-hydroxyethanesulfonamide
CID 79578689
N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 51108789
N-[(3-bromophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 63373516
N-[(4-cyanophenyl)methyl]-1-cyclohexylmethanesulfonamide
CID 62268773
N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide
CID 55259376
1-(4-cyanophenyl)-N-[(6-methyl-3-pyridinyl)methyl]methanesulfonamide
CID 61067577
[4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191393
4-[(2-ethylsulfonylethylamino)methyl]benzonitrile
CID 54936703
1-(4-cyanophenyl)-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide
CID 106384997
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile
CID 79591977
1-(4-cyanophenyl)-N-methyl-N-(2-methylpropyl)methanesulfonamide
CID 43272243

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide (CID 55261185) is N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide?
The InChIKey is KEYLHZBKVWCJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-11(2)7-8-18(16,17)15-10-13-5-3-12(9-14)4-6-13/h3-6,11,15H,7-8,10H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide?
N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 55261185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).