methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate

C19H21ClN2O6S — CID 55439607

IUPACmethyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(=O)(=O)N(C)OC)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O6S/c1-22(28-3)29(25,26)16-10-6-14(7-11-16)19(24)21-17(12-18(23)27-2)13-4-8-15(20)9-5-13/h4-11,17H,12H2,1-3H3,(H,21,24)
InChIKeyRVYOHULTIYZXQS-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.56
Rot. Bonds8

About methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate

methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate (PubChem CID 55439607) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
PubChem CID55439607
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Namemethyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(=O)(=O)N(C)OC)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O6S/c1-22(28-3)29(25,26)16-10-6-14(7-11-16)19(24)21-17(12-18(23)27-2)13-4-8-15(20)9-5-13/h4-11,17H,12H2,1-3H3,(H,21,24)
InChIKeyRVYOHULTIYZXQS-UHFFFAOYSA-N
XLogP2.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-chlorophenyl)-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439645
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994917
methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 55533629
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]propanoate
CID 55490451
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 55894651
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 9426583
methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate
CID 55608334
4-[methoxy(methyl)sulfamoyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 9162366
methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439490
(3S)-3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoate
CID 6937101
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate (CID 55439607) is methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1ccc(S(=O)(=O)N(C)OC)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate?
The InChIKey is RVYOHULTIYZXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-22(28-3)29(25,26)16-10-6-14(7-11-16)19(24)21-17(12-18(23)27-2)13-4-8-15(20)9-5-13/h4-11,17H,12H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate?
methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate has a molecular weight of 440.91 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate is sourced from PubChem (CID 55439607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).