N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide

C11H24ClNO2S — CID 89281569

IUPACN-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide
SMILESCCCCN(CC(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C11H24ClNO2S/c1-4-5-8-13(10-11(2)3)16(14,15)9-6-7-12/h11H,4-10H2,1-3H3
InChIKeyKNIRZBABYXPMEX-UHFFFAOYSA-N
MW269.84 g/mol
LogP2.70
Rot. Bonds9

About N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide

N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide (PubChem CID 89281569) has the molecular formula C11H24ClNO2S and a molecular weight of 269.84 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide
PubChem CID89281569
Molecular FormulaC11H24ClNO2S
Molecular Weight269.84 g/mol
Exact Mass269.12
IUPAC NameN-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide
SMILESCCCCN(CC(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C11H24ClNO2S/c1-4-5-8-13(10-11(2)3)16(14,15)9-6-7-12/h11H,4-10H2,1-3H3
InChIKeyKNIRZBABYXPMEX-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide?
The IUPAC name of N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide (CID 89281569) is N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide.
What is the SMILES notation for N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide?
The canonical SMILES for N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide is CCCCN(CC(C)C)S(=O)(=O)CCCCl.
What is the InChIKey of N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide?
The InChIKey is KNIRZBABYXPMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24ClNO2S/c1-4-5-8-13(10-11(2)3)16(14,15)9-6-7-12/h11H,4-10H2,1-3H3.
What are the key properties of N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide?
N-butyl-3-chloro-N-(2-methylpropyl)propane-1-sulfonamide has a molecular weight of 269.84 g/mol, XLogP of 2.70, 9 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-(2-methylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 89281569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).