N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide

C9H20ClNO2S — CID 65031190

IUPACN-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(CCl)CC(C)C
InChIInChI=1S/C9H20ClNO2S/c1-4-5-14(12,13)11-9(7-10)6-8(2)3/h8-9,11H,4-7H2,1-3H3
InChIKeyXRRJFRWAGGXTIU-UHFFFAOYSA-N
MW241.78 g/mol
LogP1.97
Rot. Bonds7

About N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide

N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide (PubChem CID 65031190) has the molecular formula C9H20ClNO2S and a molecular weight of 241.78 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide
PubChem CID65031190
Molecular FormulaC9H20ClNO2S
Molecular Weight241.78 g/mol
Exact Mass241.09
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(CCl)CC(C)C
InChIInChI=1S/C9H20ClNO2S/c1-4-5-14(12,13)11-9(7-10)6-8(2)3/h8-9,11H,4-7H2,1-3H3
InChIKeyXRRJFRWAGGXTIU-UHFFFAOYSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.78
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide (CID 65031190) is N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide is CCCS(=O)(=O)NC(CCl)CC(C)C.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide?
The InChIKey is XRRJFRWAGGXTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO2S/c1-4-5-14(12,13)11-9(7-10)6-8(2)3/h8-9,11H,4-7H2,1-3H3.
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide?
N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide has a molecular weight of 241.78 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)propane-1-sulfonamide is sourced from PubChem (CID 65031190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).