4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid

C21H18ClNO5S — CID 22672083

IUPAC4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid
SMILESCc1cc(OCc2ccc(C(=O)O)cc2)c(NS(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C21H18ClNO5S/c1-14-11-20(28-13-15-7-9-16(10-8-15)21(24)25)19(12-18(14)22)23-29(26,27)17-5-3-2-4-6-17/h2-12,23H,13H2,1H3,(H,24,25)
InChIKeyZWSORKSMVRYXTD-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.73
Rot. Bonds7

About 4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid

4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid (PubChem CID 22672083) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid
PubChem CID22672083
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Name4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid
SMILESCc1cc(OCc2ccc(C(=O)O)cc2)c(NS(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C21H18ClNO5S/c1-14-11-20(28-13-15-7-9-16(10-8-15)21(24)25)19(12-18(14)22)23-29(26,27)17-5-3-2-4-6-17/h2-12,23H,13H2,1H3,(H,24,25)
InChIKeyZWSORKSMVRYXTD-UHFFFAOYSA-N
XLogP4.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[(4-acetamidophenyl)sulfonylamino]-4-chlorophenoxy]methyl]benzoic acid
CID 177311375
N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide
CID 87937653
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
4-[(4-ethoxy-2,5-dimethylphenyl)sulfamoyl]benzoic acid
CID 110776919
N-(2-bromo-5-chloro-4-methylphenyl)benzenesulfonamide
CID 113443382
4-acetyl-N-(4-chloro-2-methoxy-5-methylphenyl)benzenesulfonamide
CID 7940785
4-[(5-chloro-2-ethoxy-4-methylphenyl)sulfonylamino]benzoic acid
CID 15944040
4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922874
N-[2-(benzenesulfonamido)phenyl]-4-(methoxymethyl)benzamide
CID 49202399
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
CID 68688333

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid (CID 22672083) is 4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid is Cc1cc(OCc2ccc(C(=O)O)cc2)c(NS(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid?
The InChIKey is ZWSORKSMVRYXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c1-14-11-20(28-13-15-7-9-16(10-8-15)21(24)25)19(12-18(14)22)23-29(26,27)17-5-3-2-4-6-17/h2-12,23H,13H2,1H3,(H,24,25).
What are the key properties of 4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid?
4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid has a molecular weight of 431.90 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(benzenesulfonamido)-4-chloro-5-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 22672083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).