4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide

C16H16F3NO3S — CID 11100455

IUPAC4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO3S/c1-12-7-9-14(10-8-12)24(22,23)20-11-15(21,16(17,18)19)13-5-3-2-4-6-13/h2-10,20-21H,11H2,1H3
InChIKeyIKQGPOFQONAPNM-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.72
Rot. Bonds5

About 4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide

4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide (PubChem CID 11100455) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is 4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
PubChem CID11100455
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO3S/c1-12-7-9-14(10-8-12)24(22,23)20-11-15(21,16(17,18)19)13-5-3-2-4-6-13/h2-10,20-21H,11H2,1H3
InChIKeyIKQGPOFQONAPNM-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide (CID 11100455) is 4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(O)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The InChIKey is IKQGPOFQONAPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S/c1-12-7-9-14(10-8-12)24(22,23)20-11-15(21,16(17,18)19)13-5-3-2-4-6-13/h2-10,20-21H,11H2,1H3.
What are the key properties of 4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide has a molecular weight of 359.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 11100455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).