4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide

C15H21F3N2O2S — CID 24946184

IUPAC4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCCCCNc1ccc(S(=O)(=O)NCC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O2S/c1-2-3-8-19-12-6-7-14(13(9-12)15(16,17)18)23(21,22)20-10-11-4-5-11/h6-7,9,11,19-20H,2-5,8,10H2,1H3
InChIKeyFCXILOVRZPRHGB-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.61
Rot. Bonds8

About 4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide

4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24946184) has the molecular formula C15H21F3N2O2S and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24946184
Molecular FormulaC15H21F3N2O2S
Molecular Weight350.41 g/mol
Exact Mass350.13
IUPAC Name4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCCCCNc1ccc(S(=O)(=O)NCC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O2S/c1-2-3-8-19-12-6-7-14(13(9-12)15(16,17)18)23(21,22)20-10-11-4-5-11/h6-7,9,11,19-20H,2-5,8,10H2,1H3
InChIKeyFCXILOVRZPRHGB-UHFFFAOYSA-N
XLogP3.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide (CID 24946184) is 4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide is CCCCNc1ccc(S(=O)(=O)NCC2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FCXILOVRZPRHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2S/c1-2-3-8-19-12-6-7-14(13(9-12)15(16,17)18)23(21,22)20-10-11-4-5-11/h6-7,9,11,19-20H,2-5,8,10H2,1H3.
What are the key properties of 4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 350.41 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24946184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).