N-(1-chlorobutan-2-yl)propane-1-sulfonamide

C7H16ClNO2S — CID 65033874

IUPACN-(1-chlorobutan-2-yl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(CC)CCl
InChIInChI=1S/C7H16ClNO2S/c1-3-5-12(10,11)9-7(4-2)6-8/h7,9H,3-6H2,1-2H3
InChIKeyPJKBPMUKIQJHJD-UHFFFAOYSA-N
MW213.73 g/mol
LogP1.33
Rot. Bonds6

About N-(1-chlorobutan-2-yl)propane-1-sulfonamide

N-(1-chlorobutan-2-yl)propane-1-sulfonamide (PubChem CID 65033874) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)propane-1-sulfonamide
PubChem CID65033874
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC NameN-(1-chlorobutan-2-yl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(CC)CCl
InChIInChI=1S/C7H16ClNO2S/c1-3-5-12(10,11)9-7(4-2)6-8/h7,9H,3-6H2,1-2H3
InChIKeyPJKBPMUKIQJHJD-UHFFFAOYSA-N
XLogP1.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 51.33
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-chlorobutan-2-yl)propane-1-sulfonamide?
The IUPAC name of N-(1-chlorobutan-2-yl)propane-1-sulfonamide (CID 65033874) is N-(1-chlorobutan-2-yl)propane-1-sulfonamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)propane-1-sulfonamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)propane-1-sulfonamide is CCCS(=O)(=O)NC(CC)CCl.
What is the InChIKey of N-(1-chlorobutan-2-yl)propane-1-sulfonamide?
The InChIKey is PJKBPMUKIQJHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO2S/c1-3-5-12(10,11)9-7(4-2)6-8/h7,9H,3-6H2,1-2H3.
What are the key properties of N-(1-chlorobutan-2-yl)propane-1-sulfonamide?
N-(1-chlorobutan-2-yl)propane-1-sulfonamide has a molecular weight of 213.73 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)propane-1-sulfonamide is sourced from PubChem (CID 65033874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).