N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide

C24H27NO4S — CID 102167974

IUPACN-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CCOc2ccccc2CO)Cc2ccccc2)cc1
InChIInChI=1S/C24H27NO4S/c1-19-11-13-23(14-12-19)30(27,28)25-22(17-20-7-3-2-4-8-20)15-16-29-24-10-6-5-9-21(24)18-26/h2-14,22,25-26H,15-18H2,1H3/t22-/m1/s1
InChIKeyVEZVIABGEOCEQX-JOCHJYFZSA-N
MW425.55 g/mol
LogP3.85
Rot. Bonds10

About N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 102167974) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID102167974
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC NameN-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CCOc2ccccc2CO)Cc2ccccc2)cc1
InChIInChI=1S/C24H27NO4S/c1-19-11-13-23(14-12-19)30(27,28)25-22(17-20-7-3-2-4-8-20)15-16-29-24-10-6-5-9-21(24)18-26/h2-14,22,25-26H,15-18H2,1H3/t22-/m1/s1
InChIKeyVEZVIABGEOCEQX-JOCHJYFZSA-N
XLogP3.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
CID 131668400
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
4-methyl-N-[(2S)-1-phenyl-3-phenylselanylpropan-2-yl]benzenesulfonamide
CID 50993309
N-[(2S)-1-(2,6-dibromophenyl)-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 165342128
4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
CID 71752636
4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide
CID 10809381
4-methyl-N-[(2S)-1-phenyl-3-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 93004561
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
N-[(1R)-1-(2-methoxyphenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 134955289

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide (CID 102167974) is N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CCOc2ccccc2CO)Cc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is VEZVIABGEOCEQX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-19-11-13-23(14-12-19)30(27,28)25-22(17-20-7-3-2-4-8-20)15-16-29-24-10-6-5-9-21(24)18-26/h2-14,22,25-26H,15-18H2,1H3/t22-/m1/s1.
What are the key properties of N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 425.55 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102167974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).