4-(cyanomethyl)-N-hexylbenzenesulfonamide

C14H20N2O2S — CID 79195889

IUPAC4-(cyanomethyl)-N-hexylbenzenesulfonamide
SMILESCCCCCCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-2-3-4-5-12-16-19(17,18)14-8-6-13(7-9-14)10-11-15/h6-9,16H,2-5,10,12H2,1H3
InChIKeyNVDHEUDWEQQUTP-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.61
Rot. Bonds8

About 4-(cyanomethyl)-N-hexylbenzenesulfonamide

4-(cyanomethyl)-N-hexylbenzenesulfonamide (PubChem CID 79195889) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-hexylbenzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-hexylbenzenesulfonamide
PubChem CID79195889
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-(cyanomethyl)-N-hexylbenzenesulfonamide
SMILESCCCCCCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-2-3-4-5-12-16-19(17,18)14-8-6-13(7-9-14)10-11-15/h6-9,16H,2-5,10,12H2,1H3
InChIKeyNVDHEUDWEQQUTP-UHFFFAOYSA-N
XLogP2.61
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.61
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

N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
N-tridecylbenzenesulfonamide
CID 3514704
5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 104682880
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
6-cyano-N-hexylpyridine-3-sulfonamide
CID 113229666
N-[[4-(hexylsulfamoyl)phenyl]methyl]acetamide
CID 17473598
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212
N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-hexylbenzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-hexylbenzenesulfonamide (CID 79195889) is 4-(cyanomethyl)-N-hexylbenzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-hexylbenzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-hexylbenzenesulfonamide is CCCCCCNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-hexylbenzenesulfonamide?
The InChIKey is NVDHEUDWEQQUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-3-4-5-12-16-19(17,18)14-8-6-13(7-9-14)10-11-15/h6-9,16H,2-5,10,12H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-hexylbenzenesulfonamide?
4-(cyanomethyl)-N-hexylbenzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-hexylbenzenesulfonamide is sourced from PubChem (CID 79195889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).