2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide

C14H19ClN2O2S — CID 115325652

IUPAC2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C14H19ClN2O2S/c1-11(2)5-3-4-8-17-20(18,19)14-9-12(10-16)6-7-13(14)15/h6-7,9,11,17H,3-5,8H2,1-2H3
InChIKeyIFYYIMHBOJHKIN-UHFFFAOYSA-N
MW314.84 g/mol
LogP3.32
Rot. Bonds7

About 2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide

2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide (PubChem CID 115325652) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
PubChem CID115325652
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C14H19ClN2O2S/c1-11(2)5-3-4-8-17-20(18,19)14-9-12(10-16)6-7-13(14)15/h6-7,9,11,17H,3-5,8H2,1-2H3
InChIKeyIFYYIMHBOJHKIN-UHFFFAOYSA-N
XLogP3.32
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 53.32
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

2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
2-chloro-5-cyano-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 104918532
2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 104918508
N-(3-bromopropyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704321
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
CID 80704394
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
5-(aminomethyl)-2-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327519
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-5-cyano-N-(2-cyanopropyl)benzenesulfonamide
CID 80704391
N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704916

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide (CID 115325652) is 2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide is CC(C)CCCCNS(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide?
The InChIKey is IFYYIMHBOJHKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-11(2)5-3-4-8-17-20(18,19)14-9-12(10-16)6-7-13(14)15/h6-7,9,11,17H,3-5,8H2,1-2H3.
What are the key properties of 2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide?
2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide has a molecular weight of 314.84 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide is sourced from PubChem (CID 115325652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).