4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide

C12H17Cl2NO2S — CID 116815054

IUPAC4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCCl)c1ccccc1Cl
InChIInChI=1S/C12H17Cl2NO2S/c1-10(11-6-2-3-7-12(11)14)15-18(16,17)9-5-4-8-13/h2-3,6-7,10,15H,4-5,8-9H2,1H3
InChIKeyQAFWDZLFZCFLLN-UHFFFAOYSA-N
MW310.25 g/mol
LogP3.34
Rot. Bonds7

About 4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide

4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide (PubChem CID 116815054) has the molecular formula C12H17Cl2NO2S and a molecular weight of 310.25 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide
PubChem CID116815054
Molecular FormulaC12H17Cl2NO2S
Molecular Weight310.25 g/mol
Exact Mass309.04
IUPAC Name4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCCl)c1ccccc1Cl
InChIInChI=1S/C12H17Cl2NO2S/c1-10(11-6-2-3-7-12(11)14)15-18(16,17)9-5-4-8-13/h2-3,6-7,10,15H,4-5,8-9H2,1H3
InChIKeyQAFWDZLFZCFLLN-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]butane-1-sulfonamide
CID 107858607
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353116
4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide
CID 116815561
4-chloro-N-[(1R)-1-thiophen-2-ylethyl]butane-1-sulfonamide
CID 102676201
2-chloro-N-[1-(2-methoxyphenyl)ethyl]ethanesulfonamide
CID 107650835
3-chloro-N-[1-(2,4-difluorophenyl)ethyl]propane-1-sulfonamide
CID 54877148
3-chloro-N-[1-(2,5-difluorophenyl)ethyl]propane-1-sulfonamide
CID 54877229
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
CID 114009928
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide
CID 54877728
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
N-[1-(2-aminophenyl)ethyl]butane-1-sulfonamide
CID 43298052

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide (CID 116815054) is 4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide is CC(NS(=O)(=O)CCCCCl)c1ccccc1Cl.
What is the InChIKey of 4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide?
The InChIKey is QAFWDZLFZCFLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2S/c1-10(11-6-2-3-7-12(11)14)15-18(16,17)9-5-4-8-13/h2-3,6-7,10,15H,4-5,8-9H2,1H3.
What are the key properties of 4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide?
4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide has a molecular weight of 310.25 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 116815054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).