N-butyl-N-cyano-4-methylbenzenesulfonamide

C12H16N2O2S — CID 135043115

IUPACN-butyl-N-cyano-4-methylbenzenesulfonamide
SMILESCCCCN(C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16N2O2S/c1-3-4-9-14(10-13)17(15,16)12-7-5-11(2)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyHIJIBHDSWVMGQH-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.27
Rot. Bonds5

About N-butyl-N-cyano-4-methylbenzenesulfonamide

N-butyl-N-cyano-4-methylbenzenesulfonamide (PubChem CID 135043115) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-butyl-N-cyano-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-cyano-4-methylbenzenesulfonamide
PubChem CID135043115
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-butyl-N-cyano-4-methylbenzenesulfonamide
SMILESCCCCN(C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16N2O2S/c1-3-4-9-14(10-13)17(15,16)12-7-5-11(2)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyHIJIBHDSWVMGQH-UHFFFAOYSA-N
XLogP2.27
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide
CID 44631649
1-butyl-1-(4-methylphenyl)sulfonylurea
CID 54549158
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N-butyl-4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]but-1-ynyl]benzenesulfonamide
CID 132583760
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405
N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
CID 101458560
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-cyano-4-methylbenzenesulfonamide?
The IUPAC name of N-butyl-N-cyano-4-methylbenzenesulfonamide (CID 135043115) is N-butyl-N-cyano-4-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-N-cyano-4-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-N-cyano-4-methylbenzenesulfonamide is CCCCN(C#N)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-N-cyano-4-methylbenzenesulfonamide?
The InChIKey is HIJIBHDSWVMGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-4-9-14(10-13)17(15,16)12-7-5-11(2)6-8-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of N-butyl-N-cyano-4-methylbenzenesulfonamide?
N-butyl-N-cyano-4-methylbenzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-cyano-4-methylbenzenesulfonamide is sourced from PubChem (CID 135043115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).