4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid

C22H20ClNO6S — CID 15922875

IUPAC4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc(Cl)ccc2N(CCO)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20ClNO6S/c23-18-10-11-20(24(12-13-25)31(28,29)19-4-2-1-3-5-19)21(14-18)30-15-16-6-8-17(9-7-16)22(26)27/h1-11,14,25H,12-13,15H2,(H,26,27)
InChIKeyWAXUGAIWRJSRRT-UHFFFAOYSA-N
MW461.92 g/mol
LogP3.80
Rot. Bonds9

About 4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid

4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid (PubChem CID 15922875) has the molecular formula C22H20ClNO6S and a molecular weight of 461.92 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid
PubChem CID15922875
Molecular FormulaC22H20ClNO6S
Molecular Weight461.92 g/mol
Exact Mass461.07
IUPAC Name4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc(Cl)ccc2N(CCO)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20ClNO6S/c23-18-10-11-20(24(12-13-25)31(28,29)19-4-2-1-3-5-19)21(14-18)30-15-16-6-8-17(9-7-16)22(26)27/h1-11,14,25H,12-13,15H2,(H,26,27)
InChIKeyWAXUGAIWRJSRRT-UHFFFAOYSA-N
XLogP3.80
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922874
4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid
CID 15922880
6-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]pyridine-3-carboxylic acid
CID 70829040
4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
CID 22672174
4-[3-(4-chloro-2-phenylmethoxyphenyl)prop-2-enyl]benzoic acid
CID 54429910
4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 22671983
4-[4-[4-(4-carboxyphenyl)-6-chloro-2-phenylmethoxynaphthalen-1-yl]-7-chloro-3-phenylmethoxynaphthalen-1-yl]benzoic acid
CID 102214723
4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid
CID 22672083
N-benzyl-N-(2-phenylmethoxyphenyl)benzenesulfonamide
CID 91359794
N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 174492130

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid (CID 15922875) is 4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2cc(Cl)ccc2N(CCO)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid?
The InChIKey is WAXUGAIWRJSRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO6S/c23-18-10-11-20(24(12-13-25)31(28,29)19-4-2-1-3-5-19)21(14-18)30-15-16-6-8-17(9-7-16)22(26)27/h1-11,14,25H,12-13,15H2,(H,26,27).
What are the key properties of 4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid?
4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid has a molecular weight of 461.92 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 15922875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).