N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide

C15H24ClNO2S — CID 80687556

IUPACN-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C15H24ClNO2S/c1-3-4-11-17(12-10-16)20(18,19)13-14(2)15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3
InChIKeyQMAOPQTUACROKQ-UHFFFAOYSA-N
MW317.88 g/mol
LogP3.46
Rot. Bonds9

About N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide

N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide (PubChem CID 80687556) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide
PubChem CID80687556
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC NameN-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C15H24ClNO2S/c1-3-4-11-17(12-10-16)20(18,19)13-14(2)15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3
InChIKeyQMAOPQTUACROKQ-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid
CID 80690137
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 80686932
3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 80690726
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
(2S)-2-phenylpropane-1-sulfonyl chloride
CID 98112212
2-phenylpropane-1-sulfonic acid
CID 18989058
N-(5-aminopentyl)-N-methyl-2-phenylpropane-1-sulfonamide
CID 107206887
2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid
CID 80691416
N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide
CID 114795610
N-ethyl-2-phenyl-N-(pyridin-2-ylmethyl)propane-1-sulfonamide
CID 71914419
N-butyl-N-(2-chloroethyl)benzamide
CID 63390876
(1S,2S)-2-(dibutylamino)-1-phenylpropan-1-ol
CID 14112556

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide (CID 80687556) is N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide is CCCCN(CCCl)S(=O)(=O)CC(C)c1ccccc1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide?
The InChIKey is QMAOPQTUACROKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-3-4-11-17(12-10-16)20(18,19)13-14(2)15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide?
N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide has a molecular weight of 317.88 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide is sourced from PubChem (CID 80687556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).