4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid

C23H22ClNO5S — CID 66978883

IUPAC4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CN(C(CO)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO5S/c1-16-13-18(23(27)28)7-8-19(16)14-25(22(15-26)17-5-3-2-4-6-17)31(29,30)21-11-9-20(24)10-12-21/h2-13,22,26H,14-15H2,1H3,(H,27,28)
InChIKeyDJAGHICQNIUASK-UHFFFAOYSA-N
MW459.95 g/mol
LogP4.27
Rot. Bonds8

About 4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid

4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid (PubChem CID 66978883) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid
PubChem CID66978883
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CN(C(CO)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO5S/c1-16-13-18(23(27)28)7-8-19(16)14-25(22(15-26)17-5-3-2-4-6-17)31(29,30)21-11-9-20(24)10-12-21/h2-13,22,26H,14-15H2,1H3,(H,27,28)
InChIKeyDJAGHICQNIUASK-UHFFFAOYSA-N
XLogP4.27
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid (CID 66978883) is 4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CN(C(CO)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid?
The InChIKey is DJAGHICQNIUASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-16-13-18(23(27)28)7-8-19(16)14-25(22(15-26)17-5-3-2-4-6-17)31(29,30)21-11-9-20(24)10-12-21/h2-13,22,26H,14-15H2,1H3,(H,27,28).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid?
4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid has a molecular weight of 459.95 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 66978883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).