N-butyl-3-chloro-N-phenylpropane-1-sulfonamide

C13H20ClNO2S — CID 43654480

IUPACN-butyl-3-chloro-N-phenylpropane-1-sulfonamide
SMILESCCCCN(c1ccccc1)S(=O)(=O)CCCCl
InChIInChI=1S/C13H20ClNO2S/c1-2-3-11-15(13-8-5-4-6-9-13)18(16,17)12-7-10-14/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyABZIEICJXOBNID-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.25
Rot. Bonds8

About N-butyl-3-chloro-N-phenylpropane-1-sulfonamide

N-butyl-3-chloro-N-phenylpropane-1-sulfonamide (PubChem CID 43654480) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-butyl-3-chloro-N-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-phenylpropane-1-sulfonamide
PubChem CID43654480
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-butyl-3-chloro-N-phenylpropane-1-sulfonamide
SMILESCCCCN(c1ccccc1)S(=O)(=O)CCCCl
InChIInChI=1S/C13H20ClNO2S/c1-2-3-11-15(13-8-5-4-6-9-13)18(16,17)12-7-10-14/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyABZIEICJXOBNID-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.25
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

N-methyl-N-phenylmethanesulfonamide
CID 733944
1-(Ethylsulfonyl)-4-phenylpiperazine
CID 230726
N,N-Bis(2-chloroethyl)-4-methylsulfonylaniline
CID 164866
[Butyl(phenyl)sulfamoyl]dimethylamine
CID 3778134
N-phenyl-N-(thietan-3-yl)methanesulfonamide
CID 2985969
Sultiame-SO-2NH
CID 12211946
Sulfanilamide, N(sup 4)-(2-chloroethyl)-N(sup 4)-(2-chloropropyl)-
CID 3034692
Ethanesulfonanilide, N-(1-methyl-2-piperidinoethyl)-
CID 24837904
N-(2-Piperidinopropyl)ethanesulfonanilide
CID 24837906
N-(4-aminophenyl)-N-methylethane-1-sulfonamide
CID 28894559
4,5-Dimethyl-2-phenyl-3,6-dihydro-2H-1,2-thiazine 1-oxide
CID 352698
2-[N-(2-fluorosulfonylethyl)anilino]ethanesulfonyl fluoride
CID 12553437

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-phenylpropane-1-sulfonamide?
The IUPAC name of N-butyl-3-chloro-N-phenylpropane-1-sulfonamide (CID 43654480) is N-butyl-3-chloro-N-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-butyl-3-chloro-N-phenylpropane-1-sulfonamide?
The canonical SMILES for N-butyl-3-chloro-N-phenylpropane-1-sulfonamide is CCCCN(c1ccccc1)S(=O)(=O)CCCCl.
What is the InChIKey of N-butyl-3-chloro-N-phenylpropane-1-sulfonamide?
The InChIKey is ABZIEICJXOBNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-2-3-11-15(13-8-5-4-6-9-13)18(16,17)12-7-10-14/h4-6,8-9H,2-3,7,10-12H2,1H3.
What are the key properties of N-butyl-3-chloro-N-phenylpropane-1-sulfonamide?
N-butyl-3-chloro-N-phenylpropane-1-sulfonamide has a molecular weight of 289.83 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-phenylpropane-1-sulfonamide is sourced from PubChem (CID 43654480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).