4-cyano-3-methyl-N-octylbenzenesulfonamide

C16H24N2O2S — CID 106919852

IUPAC4-cyano-3-methyl-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C16H24N2O2S/c1-3-4-5-6-7-8-11-18-21(19,20)16-10-9-15(13-17)14(2)12-16/h9-10,12,18H,3-8,11H2,1-2H3
InChIKeyXDVATQTYSLWKPD-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.51
Rot. Bonds9

About 4-cyano-3-methyl-N-octylbenzenesulfonamide

4-cyano-3-methyl-N-octylbenzenesulfonamide (PubChem CID 106919852) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-cyano-3-methyl-N-octylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-3-methyl-N-octylbenzenesulfonamide
PubChem CID106919852
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-cyano-3-methyl-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C16H24N2O2S/c1-3-4-5-6-7-8-11-18-21(19,20)16-10-9-15(13-17)14(2)12-16/h9-10,12,18H,3-8,11H2,1-2H3
InChIKeyXDVATQTYSLWKPD-UHFFFAOYSA-N
XLogP3.51
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.51
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-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide
CID 106832901
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-N-[2-[ethyl(propyl)amino]ethyl]-3-methylbenzenesulfonamide
CID 106833437
4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide
CID 106919751
N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285
4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide
CID 106832968
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
4-methyl-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058312
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 106833366
6-cyano-N-hexylpyridine-3-sulfonamide
CID 113229666

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-N-octylbenzenesulfonamide?
The IUPAC name of 4-cyano-3-methyl-N-octylbenzenesulfonamide (CID 106919852) is 4-cyano-3-methyl-N-octylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-3-methyl-N-octylbenzenesulfonamide?
The canonical SMILES for 4-cyano-3-methyl-N-octylbenzenesulfonamide is CCCCCCCCNS(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-cyano-3-methyl-N-octylbenzenesulfonamide?
The InChIKey is XDVATQTYSLWKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-4-5-6-7-8-11-18-21(19,20)16-10-9-15(13-17)14(2)12-16/h9-10,12,18H,3-8,11H2,1-2H3.
What are the key properties of 4-cyano-3-methyl-N-octylbenzenesulfonamide?
4-cyano-3-methyl-N-octylbenzenesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-N-octylbenzenesulfonamide is sourced from PubChem (CID 106919852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).