1-chloro-N-propan-2-ylethanesulfonamide

C₅H₁₂ClNO₂S — CID 171409821

About 1-chloro-N-propan-2-ylethanesulfonamide

1-chloro-N-propan-2-ylethanesulfonamide (PubChem CID 171409821) has the molecular formula C₅H₁₂ClNO₂S and a molecular weight of 185.68 g/mol. Its IUPAC name is 1-chloro-N-propan-2-ylethanesulfonamide.

Molecular Properties

• Compound Name: 1-chloro-N-propan-2-ylethanesulfonamide
• PubChem CID: 171409821
• Molecular Formula: C₅H₁₂ClNO₂S
• Molecular Weight: 185.68 g/mol
• Exact Mass: 185.03
• IUPAC Name: 1-chloro-N-propan-2-ylethanesulfonamide
• SMILES: CC(C)NS(=O)(=O)C(C)Cl
• InChI: InChI=1S/C5H12ClNO2S/c1-4(2)7-10(8,9)5(3)6/h4-5,7H,1-3H3
• InChIKey: LEQJMFHHHMSVNA-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	185.68
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-propan-2-ylethanesulfonamide?

The IUPAC name of 1-chloro-N-propan-2-ylethanesulfonamide (CID 171409821) is 1-chloro-N-propan-2-ylethanesulfonamide.

What is the SMILES notation for 1-chloro-N-propan-2-ylethanesulfonamide?

The canonical SMILES for 1-chloro-N-propan-2-ylethanesulfonamide is CC(C)NS(=O)(=O)C(C)Cl.

What is the InChIKey of 1-chloro-N-propan-2-ylethanesulfonamide?

The InChIKey is LEQJMFHHHMSVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO2S/c1-4(2)7-10(8,9)5(3)6/h4-5,7H,1-3H3.

What are the key properties of 1-chloro-N-propan-2-ylethanesulfonamide?

1-chloro-N-propan-2-ylethanesulfonamide has a molecular weight of 185.68 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-N-propan-2-ylethanesulfonamide is sourced from PubChem (CID 171409821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171409821 — identifiers, structure, computed properties (public domain)

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