2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid

C23H21NO6S — CID 21239375

IUPAC2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CCOC(=O)c2ccccc2C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H21NO6S/c1-17-11-13-19(14-12-17)31(28,29)24(18-7-3-2-4-8-18)15-16-30-23(27)21-10-6-5-9-20(21)22(25)26/h2-14H,15-16H2,1H3,(H,25,26)
InChIKeySPGZBZNQIQETRU-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.75
Rot. Bonds8

About 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid

2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid (PubChem CID 21239375) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid
PubChem CID21239375
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CCOC(=O)c2ccccc2C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C23H21NO6S/c1-17-11-13-19(14-12-17)31(28,29)24(18-7-3-2-4-8-18)15-16-30-23(27)21-10-6-5-9-20(21)22(25)26/h2-14H,15-16H2,1H3,(H,25,26)
InChIKeySPGZBZNQIQETRU-UHFFFAOYSA-N
XLogP3.75
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(chloromethyl)-4-methyl-N-phenylbenzenesulfonamide
CID 69007007
N-(1-amino-2-methylpropan-2-yl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 119523871
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid
CID 142491945
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid
CID 139752402
N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 112760192
2-(N-(4-methylphenyl)sulfonylanilino)-N-(2-methylpropyl)acetamide
CID 51142121
N-[(2S)-1-aminopropan-2-yl]-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 120507664
N-(2-bromoprop-2-enyl)-4-methyl-N-phenylbenzenesulfonamide
CID 102104553
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587724
methyl 2-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-2-oxopropyl]benzoate
CID 160873302

Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid (CID 21239375) is 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid is Cc1ccc(S(=O)(=O)N(CCOC(=O)c2ccccc2C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid?
The InChIKey is SPGZBZNQIQETRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-17-11-13-19(14-12-17)31(28,29)24(18-7-3-2-4-8-18)15-16-30-23(27)21-10-6-5-9-20(21)22(25)26/h2-14H,15-16H2,1H3,(H,25,26).
What are the key properties of 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid?
2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid has a molecular weight of 439.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-(4-methylphenyl)sulfonylanilino)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 21239375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).