N-butyl-4-(cyanomethyl)benzenesulfonamide

C12H16N2O2S — CID 79186452

IUPACN-butyl-4-(cyanomethyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-2-3-10-14-17(15,16)12-6-4-11(5-7-12)8-9-13/h4-7,14H,2-3,8,10H2,1H3
InChIKeyQSWVLDDRAKJFRQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.83
Rot. Bonds6

About N-butyl-4-(cyanomethyl)benzenesulfonamide

N-butyl-4-(cyanomethyl)benzenesulfonamide (PubChem CID 79186452) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-butyl-4-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-(cyanomethyl)benzenesulfonamide
PubChem CID79186452
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-butyl-4-(cyanomethyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-2-3-10-14-17(15,16)12-6-4-11(5-7-12)8-9-13/h4-7,14H,2-3,8,10H2,1H3
InChIKeyQSWVLDDRAKJFRQ-UHFFFAOYSA-N
XLogP1.83
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 104682880
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212
N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809
4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 79185646
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039708
4-(3-aminopropyl)-N-butylbenzenesulfonamide
CID 28807103
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(cyanomethyl)benzenesulfonamide?
The IUPAC name of N-butyl-4-(cyanomethyl)benzenesulfonamide (CID 79186452) is N-butyl-4-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-4-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for N-butyl-4-(cyanomethyl)benzenesulfonamide is CCCCNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of N-butyl-4-(cyanomethyl)benzenesulfonamide?
The InChIKey is QSWVLDDRAKJFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-3-10-14-17(15,16)12-6-4-11(5-7-12)8-9-13/h4-7,14H,2-3,8,10H2,1H3.
What are the key properties of N-butyl-4-(cyanomethyl)benzenesulfonamide?
N-butyl-4-(cyanomethyl)benzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 79186452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).