methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate

C19H20Cl2N2O6S — CID 55439945

IUPACmethyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1)c1ccccc1Cl
InChIInChI=1S/C19H20Cl2N2O6S/c1-23(29-3)30(26,27)17-10-12(8-9-15(17)21)19(25)22-16(11-18(24)28-2)13-6-4-5-7-14(13)20/h4-10,16H,11H2,1-3H3,(H,22,25)
InChIKeyAZXCYOHXNJOJEC-UHFFFAOYSA-N
MW475.35 g/mol
LogP3.21
Rot. Bonds8

About methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate

methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate (PubChem CID 55439945) has the molecular formula C19H20Cl2N2O6S and a molecular weight of 475.35 g/mol. Its IUPAC name is methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate
PubChem CID55439945
Molecular FormulaC19H20Cl2N2O6S
Molecular Weight475.35 g/mol
Exact Mass474.04
IUPAC Namemethyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1)c1ccccc1Cl
InChIInChI=1S/C19H20Cl2N2O6S/c1-23(29-3)30(26,27)17-10-12(8-9-15(17)21)19(25)22-16(11-18(24)28-2)13-6-4-5-7-14(13)20/h4-10,16H,11H2,1-3H3,(H,22,25)
InChIKeyAZXCYOHXNJOJEC-UHFFFAOYSA-N
XLogP3.21
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.21
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-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
CID 17440071
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
4-chloro-N-(2-iodophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27666744
methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55821714
methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
CID 51256847
methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 55440642
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256893
4-chloro-N-[2-(dimethylsulfamoyl)phenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 55983949
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
4-chloro-N-[2-(2-chlorophenoxy)phenyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 37348272

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate (CID 55439945) is methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate is COC(=O)CC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1)c1ccccc1Cl.
What is the InChIKey of methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate?
The InChIKey is AZXCYOHXNJOJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O6S/c1-23(29-3)30(26,27)17-10-12(8-9-15(17)21)19(25)22-16(11-18(24)28-2)13-6-4-5-7-14(13)20/h4-10,16H,11H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate?
methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate has a molecular weight of 475.35 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-3-[methoxy(methyl)sulfamoyl]benzoyl]amino]-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 55439945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).