dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate

C19H21NO6S — CID 135078428

IUPACdimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccccc1NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C19H21NO6S/c1-13-8-10-15(11-9-13)27(23,24)20-17-7-5-4-6-14(17)12-16(18(21)25-2)19(22)26-3/h4-11,16,20H,12H2,1-3H3
InChIKeyCXZQSVIPCFKHJQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.30
Rot. Bonds7

About dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate

dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate (PubChem CID 135078428) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate
PubChem CID135078428
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Namedimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccccc1NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C19H21NO6S/c1-13-8-10-15(11-9-13)27(23,24)20-17-7-5-4-6-14(17)12-16(18(21)25-2)19(22)26-3/h4-11,16,20H,12H2,1-3H3
InChIKeyCXZQSVIPCFKHJQ-UHFFFAOYSA-N
XLogP2.30
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-{4-[(4-Methylphenyl)sulfamoyl]phenyl}propanoic acid
CID 973159
Azane;[4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-[(4-sulfamoylphenyl)methyl]propyl]phenyl]sulfamic acid
CID 49797143
Azane;[4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-[(3-sulfamoylphenyl)methyl]propyl]phenyl]sulfamic acid
CID 49797144
Dimethyl 2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanedioate
CID 53382851
Ditert-butyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
CID 53382853
Dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
CID 53382852
Methyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]acetate
CID 18618651
4-[4-[(4-Methylphenyl)sulfonylamino]phenyl]butanoic acid
CID 13528384
2-[(1S,3R)-1-(Trifluoromethyl)-3-phenyl-3-(tosylamino)propyl]malonic acid dimethyl ester
CID 132506682
3-[4-[(4-Methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 12642008
5-(2-((4-Methylphenyl)sulfonamido)phenyl)pentanoic acid
CID 177217635
Methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate
CID 134247434

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate (CID 135078428) is dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate is COC(=O)C(Cc1ccccc1NS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate?
The InChIKey is CXZQSVIPCFKHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-13-8-10-15(11-9-13)27(23,24)20-17-7-5-4-6-14(17)12-16(18(21)25-2)19(22)26-3/h4-11,16,20H,12H2,1-3H3.
What are the key properties of dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate?
dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate has a molecular weight of 391.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate is sourced from PubChem (CID 135078428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).