4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide

C10H12F3NO3S — CID 56837207

IUPAC4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO3S/c1-7-2-4-8(5-3-7)18(16,17)14-6-9(15)10(11,12)13/h2-5,9,14-15H,6H2,1H3/t9-/m0/s1
InChIKeyNEQNQSAREORJJM-VIFPVBQESA-N
MW283.27 g/mol
LogP1.20
Rot. Bonds4

About 4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide

4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide (PubChem CID 56837207) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide
PubChem CID56837207
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](O)C(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO3S/c1-7-2-4-8(5-3-7)18(16,17)14-6-9(15)10(11,12)13/h2-5,9,14-15H,6H2,1H3/t9-/m0/s1
InChIKeyNEQNQSAREORJJM-VIFPVBQESA-N
XLogP1.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide (CID 56837207) is 4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H](O)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide?
The InChIKey is NEQNQSAREORJJM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-7-2-4-8(5-3-7)18(16,17)14-6-9(15)10(11,12)13/h2-5,9,14-15H,6H2,1H3/t9-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide?
4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide has a molecular weight of 283.27 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzenesulfonamide is sourced from PubChem (CID 56837207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).