3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide

C₁₄H₂₁ClN₂O₂S — CID 61113158

About 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide

3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide (PubChem CID 61113158) has the molecular formula C₁₄H₂₁ClN₂O₂S and a molecular weight of 316.85 g/mol. Its IUPAC name is 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide
• PubChem CID: 61113158
• Molecular Formula: C₁₄H₂₁ClN₂O₂S
• Molecular Weight: 316.85 g/mol
• Exact Mass: 316.10
• IUPAC Name: 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide
• SMILES: CCCCN(C1CC1)S(=O)(=O)c1cc(N)c(C)c(Cl)c1
• InChI: InChI=1S/C14H21ClN2O2S/c1-3-4-7-17(11-5-6-11)20(18,19)12-8-13(15)10(2)14(16)9-12/h8-9,11H,3-7,16H2,1-2H3
• InChIKey: OOJDADBXYRJYHG-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.85
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide?

The IUPAC name of 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide (CID 61113158) is 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide.

What is the SMILES notation for 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide?

The canonical SMILES for 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide is CCCCN(C1CC1)S(=O)(=O)c1cc(N)c(C)c(Cl)c1.

What is the InChIKey of 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide?

The InChIKey is OOJDADBXYRJYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-3-4-7-17(11-5-6-11)20(18,19)12-8-13(15)10(2)14(16)9-12/h8-9,11H,3-7,16H2,1-2H3.

What are the key properties of 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide?

3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide has a molecular weight of 316.85 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 61113158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 61113158 — identifiers, structure, computed properties (public domain)

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