N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide

C19H21NO3S — CID 134884064

IUPACN-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide
SMILESC#C[C@H]([C@H](Cc1ccccc1)NS(C)(=O)=O)[C@H](O)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-3-17(19(21)16-12-8-5-9-13-16)18(20-24(2,22)23)14-15-10-6-4-7-11-15/h1,4-13,17-21H,14H2,2H3/t17-,18+,19-/m1/s1
InChIKeyMFLVXXPDZKZVBM-CEXWTWQISA-N
MW343.45 g/mol
LogP2.13
Rot. Bonds7

About N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide

N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide (PubChem CID 134884064) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide
PubChem CID134884064
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide
SMILESC#C[C@H]([C@H](Cc1ccccc1)NS(C)(=O)=O)[C@H](O)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-3-17(19(21)16-12-8-5-9-13-16)18(20-24(2,22)23)14-15-10-6-4-7-11-15/h1,4-13,17-21H,14H2,2H3/t17-,18+,19-/m1/s1
InChIKeyMFLVXXPDZKZVBM-CEXWTWQISA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide (CID 134884064) is N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide is C#C[C@H]([C@H](Cc1ccccc1)NS(C)(=O)=O)[C@H](O)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide?
The InChIKey is MFLVXXPDZKZVBM-CEXWTWQISA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-17(19(21)16-12-8-5-9-13-16)18(20-24(2,22)23)14-15-10-6-4-7-11-15/h1,4-13,17-21H,14H2,2H3/t17-,18+,19-/m1/s1.
What are the key properties of N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide?
N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide is sourced from PubChem (CID 134884064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).