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

C25H25NO3S — CID 10971835

IUPACN-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
SMILESC#C[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO3S/c1-3-25(27)24(18-21-10-6-4-7-11-21)26(19-22-12-8-5-9-13-22)30(28,29)23-16-14-20(2)15-17-23/h1,4-17,24-25,27H,18-19H2,2H3/t24-,25+/m0/s1
InChIKeyYNWCSPVZDYWPLE-LOSJGSFVSA-N
MW419.55 g/mol
LogP3.79
Rot. Bonds8

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

N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide (PubChem CID 10971835) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
PubChem CID10971835
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC NameN-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
SMILESC#C[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25NO3S/c1-3-25(27)24(18-21-10-6-4-7-11-21)26(19-22-12-8-5-9-13-22)30(28,29)23-16-14-20(2)15-17-23/h1,4-17,24-25,27H,18-19H2,2H3/t24-,25+/m0/s1
InChIKeyYNWCSPVZDYWPLE-LOSJGSFVSA-N
XLogP3.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
CID 10896283
N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
CID 14811520
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
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-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide (CID 10971835) is N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide is C#C[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is YNWCSPVZDYWPLE-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-3-25(27)24(18-21-10-6-4-7-11-21)26(19-22-12-8-5-9-13-22)30(28,29)23-16-14-20(2)15-17-23/h1,4-17,24-25,27H,18-19H2,2H3/t24-,25+/m0/s1.
What are the key properties of N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 419.55 g/mol, XLogP of 3.79, 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-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10971835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).