N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C21H25NO3S — CID 25016895

IUPACN-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C[C@H](O)[C@@H](C=C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO3S/c1-4-15-22(26(24,25)19-13-11-17(3)12-14-19)16-21(23)20(5-2)18-9-7-6-8-10-18/h4-14,20-21,23H,1-2,15-16H2,3H3/t20-,21-/m0/s1
InChIKeyNRSOUZIWVBIXQB-SFTDATJTSA-N
MW371.50 g/mol
LogP3.50
Rot. Bonds9

About N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 25016895) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID25016895
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC NameN-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C[C@H](O)[C@@H](C=C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO3S/c1-4-15-22(26(24,25)19-13-11-17(3)12-14-19)16-21(23)20(5-2)18-9-7-6-8-10-18/h4-14,20-21,23H,1-2,15-16H2,3H3/t20-,21-/m0/s1
InChIKeyNRSOUZIWVBIXQB-SFTDATJTSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R)-2-hydroxy-3-(trimethylsilylmethyl)pent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102473274
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 2482590
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11003970
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate
CID 44632313
N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 101365461
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide
CID 172518125

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 25016895) is N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(C[C@H](O)[C@@H](C=C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is NRSOUZIWVBIXQB-SFTDATJTSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-15-22(26(24,25)19-13-11-17(3)12-14-19)16-21(23)20(5-2)18-9-7-6-8-10-18/h4-14,20-21,23H,1-2,15-16H2,3H3/t20-,21-/m0/s1.
What are the key properties of N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 371.50 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-hydroxy-3-phenylpent-4-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 25016895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).