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

C21H18ClNO5S — CID 15922874

IUPAC4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18ClNO5S/c1-23(29(26,27)18-5-3-2-4-6-18)19-12-11-17(22)13-20(19)28-14-15-7-9-16(10-8-15)21(24)25/h2-13H,14H2,1H3,(H,24,25)
InChIKeyFDFKREHZDFUDRU-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.44
Rot. Bonds7

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

4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid (PubChem CID 15922874) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid
PubChem CID15922874
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Name4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18ClNO5S/c1-23(29(26,27)18-5-3-2-4-6-18)19-12-11-17(22)13-20(19)28-14-15-7-9-16(10-8-15)21(24)25/h2-13H,14H2,1H3,(H,24,25)
InChIKeyFDFKREHZDFUDRU-UHFFFAOYSA-N
XLogP4.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922875
4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
CID 22672174
4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid
CID 15922880
methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
CID 87204690
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
CID 100553005
4-[3-(4-chloro-2-phenylmethoxyphenyl)prop-2-enyl]benzoic acid
CID 54429910
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
CID 100552976
4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid
CID 22672083
4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672099
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid (CID 15922874) is 4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid is CN(c1ccc(Cl)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid?
The InChIKey is FDFKREHZDFUDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c1-23(29(26,27)18-5-3-2-4-6-18)19-12-11-17(22)13-20(19)28-14-15-7-9-16(10-8-15)21(24)25/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of 4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid?
4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid has a molecular weight of 431.90 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 15922874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).