2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate

C19H19N2O5S- — CID 6977645

IUPAC2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate
SMILESC=CCN(c1ccccc1C(=O)NCC(=O)[O-])S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C19H20N2O5S/c1-3-11-21(27(25,26)15-8-6-7-14(2)12-15)17-10-5-4-9-16(17)19(24)20-13-18(22)23/h3-10,12H,1,11,13H2,2H3,(H,20,24)(H,22,23)/p-1
InChIKeyMKHDFDPTASOLNI-UHFFFAOYSA-M
MW387.44 g/mol
LogP0.86
Rot. Bonds8

About 2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate

2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate (PubChem CID 6977645) has the molecular formula C19H19N2O5S- and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate
PubChem CID6977645
Molecular FormulaC19H19N2O5S-
Molecular Weight387.44 g/mol
Exact Mass387.10
IUPAC Name2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate
SMILESC=CCN(c1ccccc1C(=O)NCC(=O)[O-])S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C19H20N2O5S/c1-3-11-21(27(25,26)15-8-6-7-14(2)12-15)17-10-5-4-9-16(17)19(24)20-13-18(22)23/h3-10,12H,1,11,13H2,2H3,(H,20,24)(H,22,23)/p-1
InChIKeyMKHDFDPTASOLNI-UHFFFAOYSA-M
XLogP0.86
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 9295541
N-(2,3-dimethylphenyl)-N-prop-2-enylnaphthalene-2-sulfonamide
CID 100532351
N-(2,4-dimethylphenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2600003
N-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 132517238
N-[2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11212940
N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 30131964
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetate
CID 2456562
N-(3-butoxypropyl)-2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 46799052
2-chloro-N-(furan-3-ylmethyl)-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 55838273
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 2375923
N-(3-acetylphenyl)-2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2711528
N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 43002903

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate?
The IUPAC name of 2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate (CID 6977645) is 2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate.
What is the SMILES notation for 2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate?
The canonical SMILES for 2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate is C=CCN(c1ccccc1C(=O)NCC(=O)[O-])S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate?
The InChIKey is MKHDFDPTASOLNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N2O5S/c1-3-11-21(27(25,26)15-8-6-7-14(2)12-15)17-10-5-4-9-16(17)19(24)20-13-18(22)23/h3-10,12H,1,11,13H2,2H3,(H,20,24)(H,22,23)/p-1.
What are the key properties of 2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate?
2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate has a molecular weight of 387.44 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-methylphenyl)sulfonyl-prop-2-enylamino]benzoyl]amino]acetate is sourced from PubChem (CID 6977645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).