N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide

C30H31NO3S — CID 24799695

IUPACN-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H31NO3S/c1-24-17-19-28(20-18-24)35(33,34)31-29(21-25-11-5-2-6-12-25)30(32,22-26-13-7-3-8-14-26)23-27-15-9-4-10-16-27/h2-20,29,31-32H,21-23H2,1H3/t29-/m0/s1
InChIKeyHUPHRLVVZDIQCP-LJAQVGFWSA-N
MW485.65 g/mol
LogP5.10
Rot. Bonds10

About N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 24799695) has the molecular formula C30H31NO3S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID24799695
Molecular FormulaC30H31NO3S
Molecular Weight485.65 g/mol
Exact Mass485.20
IUPAC NameN-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H31NO3S/c1-24-17-19-28(20-18-24)35(33,34)31-29(21-25-11-5-2-6-12-25)30(32,22-26-13-7-3-8-14-26)23-27-15-9-4-10-16-27/h2-20,29,31-32H,21-23H2,1H3/t29-/m0/s1
InChIKeyHUPHRLVVZDIQCP-LJAQVGFWSA-N
XLogP5.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-3-ethyl-3-hydroxy-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide
CID 11382871
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-[(2R)-2-benzyl-2-hydroxy-3,3-dimethoxypropyl]-4-methylbenzenesulfonamide
CID 132548228
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
CID 71752636
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
4-methyl-N-[(2S)-1-phenyl-3-phenylselanylpropan-2-yl]benzenesulfonamide
CID 50993309

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide (CID 24799695) is N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is HUPHRLVVZDIQCP-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H31NO3S/c1-24-17-19-28(20-18-24)35(33,34)31-29(21-25-11-5-2-6-12-25)30(32,22-26-13-7-3-8-14-26)23-27-15-9-4-10-16-27/h2-20,29,31-32H,21-23H2,1H3/t29-/m0/s1.
What are the key properties of N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 485.65 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 24799695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).