N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C20H27NO3S — CID 72725554

IUPACN-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@@H](Cc1ccc(O)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H27NO3S/c1-6-18(12-17-7-8-19(22)14(3)11-17)21-25(23,24)20-15(4)9-13(2)10-16(20)5/h7-11,18,21-22H,6,12H2,1-5H3/t18-/m0/s1
InChIKeyFUKQDYZBSPYJEJ-SFHVURJKSA-N
MW361.51 g/mol
LogP3.93
Rot. Bonds6

About N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 72725554) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID72725554
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC NameN-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@@H](Cc1ccc(O)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H27NO3S/c1-6-18(12-17-7-8-19(22)14(3)11-17)21-25(23,24)20-15(4)9-13(2)10-16(20)5/h7-11,18,21-22H,6,12H2,1-5H3/t18-/m0/s1
InChIKeyFUKQDYZBSPYJEJ-SFHVURJKSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 72725554) is N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is CC[C@@H](Cc1ccc(O)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is FUKQDYZBSPYJEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-6-18(12-17-7-8-19(22)14(3)11-17)21-25(23,24)20-15(4)9-13(2)10-16(20)5/h7-11,18,21-22H,6,12H2,1-5H3/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 361.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-hydroxy-3-methylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 72725554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).