2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate

C13H16NO4S- — CID 4740986

IUPAC2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
SMILESC=CCN(C(C)C(=O)[O-])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-4-9-14(11(3)13(15)16)19(17,18)12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,15,16)/p-1
InChIKeyVLXRDFREWCCFPY-UHFFFAOYSA-M
MW282.34 g/mol
LogP0.31
Rot. Bonds6

About 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate

2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate (PubChem CID 4740986) has the molecular formula C13H16NO4S- and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
PubChem CID4740986
Molecular FormulaC13H16NO4S-
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
SMILESC=CCN(C(C)C(=O)[O-])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-4-9-14(11(3)13(15)16)19(17,18)12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,15,16)/p-1
InChIKeyVLXRDFREWCCFPY-UHFFFAOYSA-M
XLogP0.31
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135064477
4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 54877174
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 54752221
N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102357733
methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141903
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate
CID 102114938
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate (CID 4740986) is 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate is C=CCN(C(C)C(=O)[O-])S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
The InChIKey is VLXRDFREWCCFPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO4S/c1-4-9-14(11(3)13(15)16)19(17,18)12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,15,16)/p-1.
What are the key properties of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate has a molecular weight of 282.34 g/mol, XLogP of 0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate is sourced from PubChem (CID 4740986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).