2-chloro-5-cyano-N-octylbenzenesulfonamide

C15H21ClN2O2S — CID 115568164

IUPAC2-chloro-5-cyano-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C15H21ClN2O2S/c1-2-3-4-5-6-7-10-18-21(19,20)15-11-13(12-17)8-9-14(15)16/h8-9,11,18H,2-7,10H2,1H3
InChIKeyWKBBWTZTFRHNKV-UHFFFAOYSA-N
MW328.86 g/mol
LogP3.85
Rot. Bonds9

About 2-chloro-5-cyano-N-octylbenzenesulfonamide

2-chloro-5-cyano-N-octylbenzenesulfonamide (PubChem CID 115568164) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.86 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-octylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-octylbenzenesulfonamide
PubChem CID115568164
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.86 g/mol
Exact Mass328.10
IUPAC Name2-chloro-5-cyano-N-octylbenzenesulfonamide
SMILESCCCCCCCCNS(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C15H21ClN2O2S/c1-2-3-4-5-6-7-10-18-21(19,20)15-11-13(12-17)8-9-14(15)16/h8-9,11,18H,2-7,10H2,1H3
InChIKeyWKBBWTZTFRHNKV-UHFFFAOYSA-N
XLogP3.85
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 53.85
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-(5-methylhexyl)benzenesulfonamide
CID 115325652
N-(3-bromopropyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704321
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
CID 80704394
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 104918508
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
2-chloro-5-cyano-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 104918532
2-chloro-5-cyano-N-[(1-propylcyclopropyl)methyl]benzenesulfonamide
CID 104919307
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989243

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-octylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-octylbenzenesulfonamide (CID 115568164) is 2-chloro-5-cyano-N-octylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-octylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-octylbenzenesulfonamide is CCCCCCCCNS(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 2-chloro-5-cyano-N-octylbenzenesulfonamide?
The InChIKey is WKBBWTZTFRHNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-2-3-4-5-6-7-10-18-21(19,20)15-11-13(12-17)8-9-14(15)16/h8-9,11,18H,2-7,10H2,1H3.
What are the key properties of 2-chloro-5-cyano-N-octylbenzenesulfonamide?
2-chloro-5-cyano-N-octylbenzenesulfonamide has a molecular weight of 328.86 g/mol, XLogP of 3.85, 9 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-octylbenzenesulfonamide is sourced from PubChem (CID 115568164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).