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

C24H24ClNO7S — CID 15922880

IUPAC4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid
SMILESCOCCOCN(c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24ClNO7S/c1-31-13-14-32-17-26(34(29,30)21-5-3-2-4-6-21)22-15-20(25)11-12-23(22)33-16-18-7-9-19(10-8-18)24(27)28/h2-12,15H,13-14,16-17H2,1H3,(H,27,28)
InChIKeyUDLSSTIANAPVEZ-UHFFFAOYSA-N
MW505.98 g/mol
LogP4.43
Rot. Bonds12

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

4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid (PubChem CID 15922880) has the molecular formula C24H24ClNO7S and a molecular weight of 505.98 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid
PubChem CID15922880
Molecular FormulaC24H24ClNO7S
Molecular Weight505.98 g/mol
Exact Mass505.10
IUPAC Name4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid
SMILESCOCCOCN(c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24ClNO7S/c1-31-13-14-32-17-26(34(29,30)21-5-3-2-4-6-21)22-15-20(25)11-12-23(22)33-16-18-7-9-19(10-8-18)24(27)28/h2-12,15H,13-14,16-17H2,1H3,(H,27,28)
InChIKeyUDLSSTIANAPVEZ-UHFFFAOYSA-N
XLogP4.43
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-chlorophenoxy]methyl]benzoic acid
CID 15922874
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1102414
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43892857
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate
CID 7454068
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 43877159
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 30304869
N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43902057
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 51344853
4-[[2-[(4-acetamidophenyl)sulfonylamino]-4-chlorophenoxy]methyl]benzoic acid
CID 177311375
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 92676806
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46764440

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid (CID 15922880) is 4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid is COCCOCN(c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid?
The InChIKey is UDLSSTIANAPVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO7S/c1-31-13-14-32-17-26(34(29,30)21-5-3-2-4-6-21)22-15-20(25)11-12-23(22)33-16-18-7-9-19(10-8-18)24(27)28/h2-12,15H,13-14,16-17H2,1H3,(H,27,28).
What are the key properties of 4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid?
4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid has a molecular weight of 505.98 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 15922880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).