N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide

C13H17ClN2O3S — CID 103989243

IUPACN-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-2-3-7-19-8-6-16-20(17,18)13-5-4-11(10-15)9-12(13)14/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyPDHYYTLBWXYPHO-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.31
Rot. Bonds8

About N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide

N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide (PubChem CID 103989243) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
PubChem CID103989243
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC NameN-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-2-3-7-19-8-6-16-20(17,18)13-5-4-11(10-15)9-12(13)14/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyPDHYYTLBWXYPHO-UHFFFAOYSA-N
XLogP2.31
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-cyano-N-(3-cyclopropylpropyl)benzenesulfonamide
CID 103989437
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide
CID 103989367
2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
CID 114942473
N-(1-aminohexan-2-yl)-2-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 120875562
2-chloro-5-cyano-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 104918532
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide
CID 103080918
4-cyano-N-(2-ethoxyethyl)-2-(3-methoxypropylamino)benzenesulfonamide
CID 136575017
N-butyl-2-chloro-4-methoxybenzenesulfonamide
CID 110758761
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide?
The IUPAC name of N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide (CID 103989243) is N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide?
The canonical SMILES for N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide is CCCCOCCNS(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide?
The InChIKey is PDHYYTLBWXYPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-2-3-7-19-8-6-16-20(17,18)13-5-4-11(10-15)9-12(13)14/h4-5,9,16H,2-3,6-8H2,1H3.
What are the key properties of N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide?
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide has a molecular weight of 316.81 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide is sourced from PubChem (CID 103989243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).