2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid

C19H19ClN2O6S — CID 2331252

IUPAC2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1C(=O)O
InChIInChI=1S/C19H19ClN2O6S/c1-21(16-5-3-2-4-14(16)19(24)25)18(23)13-6-7-15(20)17(12-13)29(26,27)22-8-10-28-11-9-22/h2-7,12H,8-11H2,1H3,(H,24,25)
InChIKeyDDTPPBNCDOFEFP-UHFFFAOYSA-N
MW438.89 g/mol
LogP2.34
Rot. Bonds5

About 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid

2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid (PubChem CID 2331252) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid
PubChem CID2331252
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Name2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1C(=O)O
InChIInChI=1S/C19H19ClN2O6S/c1-21(16-5-3-2-4-14(16)19(24)25)18(23)13-6-7-15(20)17(12-13)29(26,27)22-8-10-28-11-9-22/h2-7,12H,8-11H2,1H3,(H,24,25)
InChIKeyDDTPPBNCDOFEFP-UHFFFAOYSA-N
XLogP2.34
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Morpholinyl)-5-(1-piperidinylsulfonyl)benzoic acid
CID 2433199
5-(Dimethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
CID 2512653
3-[Benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440137
N-Benzyl-4-chloro-5-sulfamoylanthranilic acid
CID 688341
2-{[2,4-Dichloro-5-(1-piperidinylsulfonyl)benzoyl]amino}benzoic acid
CID 1216381
2-{[2-Methyl-5-(4-morpholinylsulfonyl)benzoyl]amino}benzoic acid
CID 1251752
5-(Diethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
CID 2577517
2-(Morpholin-4-yl)-5-(morpholine-4-sulfonyl)benzoic acid
CID 4961661
2-{(4-Chlorobenzyl)[(4-methylphenyl)sulfonyl]amino}benzoic acid
CID 1884252
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779
(3-Chlorophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24818082

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid?
The IUPAC name of 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid (CID 2331252) is 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid.
What is the SMILES notation for 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid?
The canonical SMILES for 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid is CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid?
The InChIKey is DDTPPBNCDOFEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-21(16-5-3-2-4-14(16)19(24)25)18(23)13-6-7-15(20)17(12-13)29(26,27)22-8-10-28-11-9-22/h2-7,12H,8-11H2,1H3,(H,24,25).
What are the key properties of 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid?
2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid has a molecular weight of 438.89 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)-methylamino]benzoic acid is sourced from PubChem (CID 2331252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).