N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide

C28H33NO3SSi — CID 10896283

IUPACN-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H](O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C28H33NO3SSi/c1-23-15-17-26(18-16-23)33(31,32)29(22-25-13-9-6-10-14-25)27(21-24-11-7-5-8-12-24)28(30)19-20-34(2,3)4/h5-18,27-28,30H,21-22H2,1-4H3/t27-,28+/m0/s1
InChIKeyKRHYYJQFJDUIKK-WUFINQPMSA-N
MW491.73 g/mol
LogP5.04
Rot. Bonds8

About N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide

N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide (PubChem CID 10896283) has the molecular formula C28H33NO3SSi and a molecular weight of 491.73 g/mol. Its IUPAC name is N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
PubChem CID10896283
Molecular FormulaC28H33NO3SSi
Molecular Weight491.73 g/mol
Exact Mass491.20
IUPAC NameN-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H](O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C28H33NO3SSi/c1-23-15-17-26(18-16-23)33(31,32)29(22-25-13-9-6-10-14-25)27(21-24-11-7-5-8-12-24)28(30)19-20-34(2,3)4/h5-18,27-28,30H,21-22H2,1-4H3/t27-,28+/m0/s1
InChIKeyKRHYYJQFJDUIKK-WUFINQPMSA-N
XLogP5.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.73
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
CID 10971835
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
CID 14811520
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-benzyl-4-methyl-N-(1-phenylprop-2-enyl)benzenesulfonamide
CID 72966793
N-benzyl-4-methyl-N-pent-1-en-3-ylbenzenesulfonamide
CID 23726775
(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 67737076
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 56647729
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide (CID 10896283) is N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H](O)C#C[Si](C)(C)C)cc1.
What is the InChIKey of N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is KRHYYJQFJDUIKK-WUFINQPMSA-N. The full InChI is InChI=1S/C28H33NO3SSi/c1-23-15-17-26(18-16-23)33(31,32)29(22-25-13-9-6-10-14-25)27(21-24-11-7-5-8-12-24)28(30)19-20-34(2,3)4/h5-18,27-28,30H,21-22H2,1-4H3/t27-,28+/m0/s1.
What are the key properties of N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 491.73 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10896283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).