4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide

C10H19ClN2O2S — CID 116815412

IUPAC4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)CCCCCl
InChIInChI=1S/C10H19ClN2O2S/c1-3-13(9-10(2)8-12)16(14,15)7-5-4-6-11/h10H,3-7,9H2,1-2H3
InChIKeyJYFFPVMCGQIYAA-UHFFFAOYSA-N
MW266.79 g/mol
LogP1.82
Rot. Bonds8

About 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide

4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide (PubChem CID 116815412) has the molecular formula C10H19ClN2O2S and a molecular weight of 266.79 g/mol. Its IUPAC name is 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide
PubChem CID116815412
Molecular FormulaC10H19ClN2O2S
Molecular Weight266.79 g/mol
Exact Mass266.09
IUPAC Name4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)CCCCCl
InChIInChI=1S/C10H19ClN2O2S/c1-3-13(9-10(2)8-12)16(14,15)7-5-4-6-11/h10H,3-7,9H2,1-2H3
InChIKeyJYFFPVMCGQIYAA-UHFFFAOYSA-N
XLogP1.82
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.79
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-cyanopropyl(ethyl)sulfamoyl]propanoic acid
CID 60950576
4-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)butane-1-sulfonamide
CID 116816324
3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387979
4-chloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387960
4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide
CID 79488616
5-chloro-N-[(2R)-2-cyanopropyl]-N-ethyl-1-methylimidazole-4-sulfonamide
CID 93470193
5-chloro-N-[(2S)-2-cyanopropyl]-N-ethyl-1-methylimidazole-4-sulfonamide
CID 93470194
1-chloro-N-ethyl-N-(2-methylpropyl)methanesulfonamide
CID 63663896
1-chloro-5-(3-methylbutan-2-ylsulfonyl)pentane
CID 107747028
N-ethyl-4-(methylamino)-N-(2-methylbutyl)butane-1-sulfonamide
CID 79469772
3-chloro-N-(cyclopropylmethyl)-N-ethylpropane-1-sulfonamide
CID 63938909
3-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)propane-1-sulfonamide
CID 54877166

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide (CID 116815412) is 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide is CCN(CC(C)C#N)S(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide?
The InChIKey is JYFFPVMCGQIYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O2S/c1-3-13(9-10(2)8-12)16(14,15)7-5-4-6-11/h10H,3-7,9H2,1-2H3.
What are the key properties of 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide?
4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide has a molecular weight of 266.79 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyanopropyl)-N-ethylbutane-1-sulfonamide is sourced from PubChem (CID 116815412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).