2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide

C19H22F4N2O2S — CID 44602023

IUPAC2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCCCCNc1ccc(C(F)(F)F)cc1S(=O)(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H22F4N2O2S/c1-2-3-11-24-17-9-6-15(19(21,22)23)13-18(17)28(26,27)25-12-10-14-4-7-16(20)8-5-14/h4-9,13,24-25H,2-3,10-12H2,1H3
InChIKeyPLGUWQAELIKMMS-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.58
Rot. Bonds9

About 2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide

2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 44602023) has the molecular formula C19H22F4N2O2S and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID44602023
Molecular FormulaC19H22F4N2O2S
Molecular Weight418.46 g/mol
Exact Mass418.13
IUPAC Name2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCCCCNc1ccc(C(F)(F)F)cc1S(=O)(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H22F4N2O2S/c1-2-3-11-24-17-9-6-15(19(21,22)23)13-18(17)28(26,27)25-12-10-14-4-7-16(20)8-5-14/h4-9,13,24-25H,2-3,10-12H2,1H3
InChIKeyPLGUWQAELIKMMS-UHFFFAOYSA-N
XLogP4.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.58
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 2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide (CID 44602023) is 2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide is CCCCNc1ccc(C(F)(F)F)cc1S(=O)(=O)NCCc1ccc(F)cc1.
What is the InChIKey of 2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PLGUWQAELIKMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N2O2S/c1-2-3-11-24-17-9-6-15(19(21,22)23)13-18(17)28(26,27)25-12-10-14-4-7-16(20)8-5-14/h4-9,13,24-25H,2-3,10-12H2,1H3.
What are the key properties of 2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide?
2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 418.46 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 44602023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).