methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate

C20H22Cl2N2O5S — CID 55439490

IUPACmethyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2N2O5S/c1-12(2)24-30(27,28)15-8-9-17(22)16(10-15)20(26)23-18(11-19(25)29-3)13-4-6-14(21)7-5-13/h4-10,12,18,24H,11H2,1-3H3,(H,23,26)
InChIKeyDUPNWAOHCOSNBC-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.71
Rot. Bonds8

About methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate

methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate (PubChem CID 55439490) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
PubChem CID55439490
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Namemethyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2N2O5S/c1-12(2)24-30(27,28)15-8-9-17(22)16(10-15)20(26)23-18(11-19(25)29-3)13-4-6-14(21)7-5-13/h4-10,12,18,24H,11H2,1-3H3,(H,23,26)
InChIKeyDUPNWAOHCOSNBC-UHFFFAOYSA-N
XLogP3.71
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-chlorophenyl)-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439645
methyl 3-[[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994276
2-chloro-N-methoxy-5-(propan-2-ylsulfamoyl)benzamide
CID 51316610
methyl 2-[[2-fluoro-5-(propan-2-ylsulfamoyl)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580629
methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55439607
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
ethyl (3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7310541
methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439318
N-tert-butyl-2-chloro-5-(propan-2-ylsulfamoyl)benzamide
CID 51285596
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309
methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369954
methyl 3-(4-bromophenyl)-3-[(5-chloro-2-hydroxybenzoyl)amino]propanoate
CID 68869406

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate (CID 55439490) is methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
The InChIKey is DUPNWAOHCOSNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c1-12(2)24-30(27,28)15-8-9-17(22)16(10-15)20(26)23-18(11-19(25)29-3)13-4-6-14(21)7-5-13/h4-10,12,18,24H,11H2,1-3H3,(H,23,26).
What are the key properties of methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate has a molecular weight of 473.38 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate is sourced from PubChem (CID 55439490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).