5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid

C24H25ClN2O5S — CID 10458239

IUPAC5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid
SMILESCNc1ccc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1C(=O)O
InChIInChI=1S/C24H25ClN2O5S/c1-26-22-10-9-20(14-21(22)24(29)30)33(31,32)19-7-5-16(6-8-19)11-12-27-15-23(28)17-3-2-4-18(25)13-17/h2-10,13-14,23,26-28H,11-12,15H2,1H3,(H,29,30)/t23-/m0/s1
InChIKeyGQAVQUWMKAIMTA-QHCPKHFHSA-N
MW488.99 g/mol
LogP3.78
Rot. Bonds10

About 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid

5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid (PubChem CID 10458239) has the molecular formula C24H25ClN2O5S and a molecular weight of 488.99 g/mol. Its IUPAC name is 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid.

Molecular Properties

Compound Name5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid
PubChem CID10458239
Molecular FormulaC24H25ClN2O5S
Molecular Weight488.99 g/mol
Exact Mass488.12
IUPAC Name5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid
SMILESCNc1ccc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1C(=O)O
InChIInChI=1S/C24H25ClN2O5S/c1-26-22-10-9-20(14-21(22)24(29)30)33(31,32)19-7-5-16(6-8-19)11-12-27-15-23(28)17-3-2-4-18(25)13-17/h2-10,13-14,23,26-28H,11-12,15H2,1H3,(H,29,30)/t23-/m0/s1
InChIKeyGQAVQUWMKAIMTA-QHCPKHFHSA-N
XLogP3.78
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid with MolForge

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Related Compounds

sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride
CID 173221475
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-hydroxy-3-methoxybenzamide
CID 11577015
tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90693156
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate
CID 91057604
[2-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butaneperoxoate
CID 91206606
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130
ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
CID 90802271
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate
CID 91186396

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid?
The IUPAC name of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid (CID 10458239) is 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid.
What is the SMILES notation for 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid?
The canonical SMILES for 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid is CNc1ccc(S(=O)(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid?
The InChIKey is GQAVQUWMKAIMTA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25ClN2O5S/c1-26-22-10-9-20(14-21(22)24(29)30)33(31,32)19-7-5-16(6-8-19)11-12-27-15-23(28)17-3-2-4-18(25)13-17/h2-10,13-14,23,26-28H,11-12,15H2,1H3,(H,29,30)/t23-/m0/s1.
What are the key properties of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid?
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid has a molecular weight of 488.99 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid is sourced from PubChem (CID 10458239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).