5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid

C23H22ClNO6S — CID 77283495

IUPAC5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(C(CO)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C23H22ClNO6S/c1-31-22-12-7-16(13-20(22)23(27)28)14-25(21(15-26)17-5-3-2-4-6-17)32(29,30)19-10-8-18(24)9-11-19/h2-13,21,26H,14-15H2,1H3,(H,27,28)
InChIKeyQNWRGKWJPWQTHG-UHFFFAOYSA-N
MW475.95 g/mol
LogP3.97
Rot. Bonds9

About 5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid

5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid (PubChem CID 77283495) has the molecular formula C23H22ClNO6S and a molecular weight of 475.95 g/mol. Its IUPAC name is 5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid
PubChem CID77283495
Molecular FormulaC23H22ClNO6S
Molecular Weight475.95 g/mol
Exact Mass475.09
IUPAC Name5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(C(CO)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C23H22ClNO6S/c1-31-22-12-7-16(13-20(22)23(27)28)14-25(21(15-26)17-5-3-2-4-6-17)32(29,30)19-10-8-18(24)9-11-19/h2-13,21,26H,14-15H2,1H3,(H,27,28)
InChIKeyQNWRGKWJPWQTHG-UHFFFAOYSA-N
XLogP3.97
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 123743688
4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
CID 123657113
4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid
CID 66978883
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
CID 67117598
methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate
CID 77283525
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 43578680
5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid
CID 95045872
2-[(4-chlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]-2-phenylacetamide
CID 21075494
[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3425260
3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
CID 21075529
5-chloro-N-(2-hydroxy-1-phenylethyl)-2-methoxybenzamide
CID 63184777

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid (CID 77283495) is 5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid is COc1ccc(CN(C(CO)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid?
The InChIKey is QNWRGKWJPWQTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO6S/c1-31-22-12-7-16(13-20(22)23(27)28)14-25(21(15-26)17-5-3-2-4-6-17)32(29,30)19-10-8-18(24)9-11-19/h2-13,21,26H,14-15H2,1H3,(H,27,28).
What are the key properties of 5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid?
5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid has a molecular weight of 475.95 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 77283495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).