4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide

C19H21NO3S — CID 134841621

IUPAC4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide
SMILESC=C[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-4-15(3)18(19(21)16-8-6-5-7-9-16)20-24(22,23)17-12-10-14(2)11-13-17/h4-13,15,18,20H,1H2,2-3H3/t15-,18-/m1/s1
InChIKeyLSJOEHMOIAJHDZ-CRAIPNDOSA-N
MW343.45 g/mol
LogP3.35
Rot. Bonds7

About 4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide

4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide (PubChem CID 134841621) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide
PubChem CID134841621
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide
SMILESC=C[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-4-15(3)18(19(21)16-8-6-5-7-9-16)20-24(22,23)17-12-10-14(2)11-13-17/h4-13,15,18,20H,1H2,2-3H3/t15-,18-/m1/s1
InChIKeyLSJOEHMOIAJHDZ-CRAIPNDOSA-N
XLogP3.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide (CID 134841621) is 4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide is C=C[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of 4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide?
The InChIKey is LSJOEHMOIAJHDZ-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-4-15(3)18(19(21)16-8-6-5-7-9-16)20-24(22,23)17-12-10-14(2)11-13-17/h4-13,15,18,20H,1H2,2-3H3/t15-,18-/m1/s1.
What are the key properties of 4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide?
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpent-4-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 134841621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).