4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide

C13H28ClNO2S — CID 79488616

IUPAC4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide
SMILESCCC(CC)N(CC(C)C)S(=O)(=O)CCCCCl
InChIInChI=1S/C13H28ClNO2S/c1-5-13(6-2)15(11-12(3)4)18(16,17)10-8-7-9-14/h12-13H,5-11H2,1-4H3
InChIKeyQCGQLQDJKWSIEY-UHFFFAOYSA-N
MW297.89 g/mol
LogP3.48
Rot. Bonds10

About 4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide

4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide (PubChem CID 79488616) has the molecular formula C13H28ClNO2S and a molecular weight of 297.89 g/mol. Its IUPAC name is 4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide
PubChem CID79488616
Molecular FormulaC13H28ClNO2S
Molecular Weight297.89 g/mol
Exact Mass297.15
IUPAC Name4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide
SMILESCCC(CC)N(CC(C)C)S(=O)(=O)CCCCCl
InChIInChI=1S/C13H28ClNO2S/c1-5-13(6-2)15(11-12(3)4)18(16,17)10-8-7-9-14/h12-13H,5-11H2,1-4H3
InChIKeyQCGQLQDJKWSIEY-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.89
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide (CID 79488616) is 4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide is CCC(CC)N(CC(C)C)S(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide?
The InChIKey is QCGQLQDJKWSIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO2S/c1-5-13(6-2)15(11-12(3)4)18(16,17)10-8-7-9-14/h12-13H,5-11H2,1-4H3.
What are the key properties of 4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide?
4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide has a molecular weight of 297.89 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbutane-1-sulfonamide is sourced from PubChem (CID 79488616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).