3-chloro-N,N-dipentylpropane-1-sulfonamide

C13H28ClNO2S — CID 54877245

IUPAC3-chloro-N,N-dipentylpropane-1-sulfonamide
SMILESCCCCCN(CCCCC)S(=O)(=O)CCCCl
InChIInChI=1S/C13H28ClNO2S/c1-3-5-7-11-15(12-8-6-4-2)18(16,17)13-9-10-14/h3-13H2,1-2H3
InChIKeyWPACGQIEJGQNRS-UHFFFAOYSA-N
MW297.89 g/mol
LogP3.63
Rot. Bonds12

About 3-chloro-N,N-dipentylpropane-1-sulfonamide

3-chloro-N,N-dipentylpropane-1-sulfonamide (PubChem CID 54877245) has the molecular formula C13H28ClNO2S and a molecular weight of 297.89 g/mol. Its IUPAC name is 3-chloro-N,N-dipentylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N,N-dipentylpropane-1-sulfonamide
PubChem CID54877245
Molecular FormulaC13H28ClNO2S
Molecular Weight297.89 g/mol
Exact Mass297.15
IUPAC Name3-chloro-N,N-dipentylpropane-1-sulfonamide
SMILESCCCCCN(CCCCC)S(=O)(=O)CCCCl
InChIInChI=1S/C13H28ClNO2S/c1-3-5-7-11-15(12-8-6-4-2)18(16,17)13-9-10-14/h3-13H2,1-2H3
InChIKeyWPACGQIEJGQNRS-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.89
LogP ≤ 53.63
H-Bond Donors ≤ 50
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

N-(3-chlorobutanesulfonyl)-2-methylpyrrolidine
CID 13468222
3-chloro-N-ethyl-N-propan-2-ylpropane-1-sulfonamide
CID 43654533
N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 54877348
N-(5-chloropentyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
CID 107206473
N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)butane-1-sulfonamide
CID 113567753
3-chloro-N,N-diethylpropane-1-sulfonamide
CID 10262652
1-[(3-Chloropropyl)sulfonyl]piperidine
CID 10331256
N,N-dibutyl-3-chloropropane-1-sulfonamide
CID 14598843
3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide
CID 18735557
3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide
CID 18735559
N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide
CID 18736055
N-butyl-5-chloro-N-methyl-pentanesulfonamide
CID 19711033

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dipentylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N,N-dipentylpropane-1-sulfonamide (CID 54877245) is 3-chloro-N,N-dipentylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N,N-dipentylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N,N-dipentylpropane-1-sulfonamide is CCCCCN(CCCCC)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N,N-dipentylpropane-1-sulfonamide?
The InChIKey is WPACGQIEJGQNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO2S/c1-3-5-7-11-15(12-8-6-4-2)18(16,17)13-9-10-14/h3-13H2,1-2H3.
What are the key properties of 3-chloro-N,N-dipentylpropane-1-sulfonamide?
3-chloro-N,N-dipentylpropane-1-sulfonamide has a molecular weight of 297.89 g/mol, XLogP of 3.63, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dipentylpropane-1-sulfonamide is sourced from PubChem (CID 54877245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).