2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate

C20H22NO4S- — CID 57373221

IUPAC2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate
SMILESCC(C)=CN(C(Cc1ccccc1)C(=O)[O-])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-15(2)14-21(26(24,25)18-11-9-16(3)10-12-18)19(20(22)23)13-17-7-5-4-6-8-17/h4-12,14,19H,13H2,1-3H3,(H,22,23)/p-1
InChIKeyGCPMGLFFMXQTIM-UHFFFAOYSA-M
MW372.47 g/mol
LogP2.27
Rot. Bonds7

About 2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate

2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate (PubChem CID 57373221) has the molecular formula C20H22NO4S- and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate
PubChem CID57373221
Molecular FormulaC20H22NO4S-
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate
SMILESCC(C)=CN(C(Cc1ccccc1)C(=O)[O-])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-15(2)14-21(26(24,25)18-11-9-16(3)10-12-18)19(20(22)23)13-17-7-5-4-6-8-17/h4-12,14,19H,13H2,1-3H3,(H,22,23)/p-1
InChIKeyGCPMGLFFMXQTIM-UHFFFAOYSA-M
XLogP2.27
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 67737076
(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
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide
CID 10667955
(2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 46878439
(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 69075397
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
3-methyl-N-(4-methylphenyl)sulfonyl-N-phenylbut-2-enamide
CID 19210572

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate (CID 57373221) is 2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate is CC(C)=CN(C(Cc1ccccc1)C(=O)[O-])S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate?
The InChIKey is GCPMGLFFMXQTIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23NO4S/c1-15(2)14-21(26(24,25)18-11-9-16(3)10-12-18)19(20(22)23)13-17-7-5-4-6-8-17/h4-12,14,19H,13H2,1-3H3,(H,22,23)/p-1.
What are the key properties of 2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate?
2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate has a molecular weight of 372.47 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 57373221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).