N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

C20H22F3NO3S — CID 155964421

IUPACN-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2O)C2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C20H22F3NO3S/c1-14-10-11-17(12-18(14)20(21,22)23)28(26,27)24(16-7-3-4-8-16)13-15-6-2-5-9-19(15)25/h2,5-6,9-12,16,25H,3-4,7-8,13H2,1H3
InChIKeyOFFOLKBHSLUNAH-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.85
Rot. Bonds5

About N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 155964421) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID155964421
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC NameN-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2O)C2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C20H22F3NO3S/c1-14-10-11-17(12-18(14)20(21,22)23)28(26,27)24(16-7-3-4-8-16)13-15-6-2-5-9-19(15)25/h2,5-6,9-12,16,25H,3-4,7-8,13H2,1H3
InChIKeyOFFOLKBHSLUNAH-UHFFFAOYSA-N
XLogP4.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 155964421) is N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2O)C2CCCC2)cc1C(F)(F)F.
What is the InChIKey of N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OFFOLKBHSLUNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c1-14-10-11-17(12-18(14)20(21,22)23)28(26,27)24(16-7-3-4-8-16)13-15-6-2-5-9-19(15)25/h2,5-6,9-12,16,25H,3-4,7-8,13H2,1H3.
What are the key properties of N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 413.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[(2-hydroxyphenyl)methyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 155964421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).