3-cyano-N-pentylbenzenesulfonamide

C12H16N2O2S — CID 3575653

IUPAC3-cyano-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O2S/c1-2-3-4-8-14-17(15,16)12-7-5-6-11(9-12)10-13/h5-7,9,14H,2-4,8H2,1H3
InChIKeyDIGBTQKRNSIZRV-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.03
Rot. Bonds6

About 3-cyano-N-pentylbenzenesulfonamide

3-cyano-N-pentylbenzenesulfonamide (PubChem CID 3575653) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-cyano-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-pentylbenzenesulfonamide
PubChem CID3575653
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-cyano-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O2S/c1-2-3-4-8-14-17(15,16)12-7-5-6-11(9-12)10-13/h5-7,9,14H,2-4,8H2,1H3
InChIKeyDIGBTQKRNSIZRV-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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

3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121937
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
3-bromo-N-hexylbenzenesulfonamide
CID 31481292
N-(2-amino-2-ethylbutyl)-3-cyanobenzenesulfonamide
CID 99627369
3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994501
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852
N-tridecylbenzenesulfonamide
CID 3514704
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-pentylbenzenesulfonamide?
The IUPAC name of 3-cyano-N-pentylbenzenesulfonamide (CID 3575653) is 3-cyano-N-pentylbenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-pentylbenzenesulfonamide?
The canonical SMILES for 3-cyano-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-pentylbenzenesulfonamide?
The InChIKey is DIGBTQKRNSIZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-3-4-8-14-17(15,16)12-7-5-6-11(9-12)10-13/h5-7,9,14H,2-4,8H2,1H3.
What are the key properties of 3-cyano-N-pentylbenzenesulfonamide?
3-cyano-N-pentylbenzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-pentylbenzenesulfonamide is sourced from PubChem (CID 3575653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).