methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate

C19H21ClN2O5S — CID 2529890

IUPACmethyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C19H21ClN2O5S/c1-19(2,3)22-28(25,26)16-11-12(8-9-15(16)20)17(23)21-14-7-5-6-13(10-14)18(24)27-4/h5-11,22H,1-4H3,(H,21,23)
InChIKeyPCFOUJQRGWWNQX-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.46
Rot. Bonds5

About methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate

methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate (PubChem CID 2529890) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate
PubChem CID2529890
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Namemethyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C19H21ClN2O5S/c1-19(2,3)22-28(25,26)16-11-12(8-9-15(16)20)17(23)21-14-7-5-6-13(10-14)18(24)27-4/h5-11,22H,1-4H3,(H,21,23)
InChIKeyPCFOUJQRGWWNQX-UHFFFAOYSA-N
XLogP3.46
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(tert-butylsulfamoyl)-4-chloro-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide
CID 46584819
3-(tert-butylsulfamoyl)-N-(3-chlorophenyl)-4-methoxybenzamide
CID 26578598
3-(tert-butylsulfamoyl)-4-chloro-N-(3-chloro-4-cyanophenyl)benzamide
CID 30245415
3-(tert-butylsulfamoyl)-4-chloro-N-(3,4-diethoxyphenyl)benzamide
CID 38207231
3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-4-methoxybenzamide
CID 26579178
3-(tert-butylsulfamoyl)-4-chloro-N-[6-(dimethylamino)-3-pyridinyl]benzamide
CID 46462504
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
4-chloro-3-[(4-chlorophenyl)sulfamoyl]-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 55959975
3-(tert-butylsulfamoyl)-4-chloro-N-(2,4-difluorophenyl)benzamide
CID 34827235
3-(tert-butylsulfamoyl)-4-chloro-N-propylbenzamide
CID 34827308
4-chloro-3-[(4-methoxyphenyl)sulfamoyl]-N-phenylbenzamide
CID 1102140
3-(tert-butylsulfamoyl)-4-chloro-N-(4-methyl-2-pyridinyl)benzamide
CID 35344934

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate (CID 2529890) is methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1.
What is the InChIKey of methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate?
The InChIKey is PCFOUJQRGWWNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-19(2,3)22-28(25,26)16-11-12(8-9-15(16)20)17(23)21-14-7-5-6-13(10-14)18(24)27-4/h5-11,22H,1-4H3,(H,21,23).
What are the key properties of methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate?
methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate has a molecular weight of 424.91 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate is sourced from PubChem (CID 2529890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).