2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid

C32H34N2O8S2 — CID 59566191

IUPAC2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
SMILESCCCCCOc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H34N2O8S2/c1-4-5-6-19-41-31-21-25(12-18-30(31)34-44(39,40)27-15-9-23(3)10-16-27)42-24-11-17-29(28(20-24)32(35)36)33-43(37,38)26-13-7-22(2)8-14-26/h7-18,20-21,33-34H,4-6,19H2,1-3H3,(H,35,36)
InChIKeyQRJTUNOFNRGBRF-UHFFFAOYSA-N
MW638.76 g/mol
LogP6.96
Rot. Bonds14

About 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid

2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid (PubChem CID 59566191) has the molecular formula C32H34N2O8S2 and a molecular weight of 638.76 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
PubChem CID59566191
Molecular FormulaC32H34N2O8S2
Molecular Weight638.76 g/mol
Exact Mass638.18
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
SMILESCCCCCOc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H34N2O8S2/c1-4-5-6-19-41-31-21-25(12-18-30(31)34-44(39,40)27-15-9-23(3)10-16-27)42-24-11-17-29(28(20-24)32(35)36)33-43(37,38)26-13-7-22(2)8-14-26/h7-18,20-21,33-34H,4-6,19H2,1-3H3,(H,35,36)
InChIKeyQRJTUNOFNRGBRF-UHFFFAOYSA-N
XLogP6.96
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566184
5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566201
2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid
CID 44515682
2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114828
methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
2-butoxy-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 4940984
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid
CID 59263291
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
CID 59566214
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(4-hexoxyphenyl)benzamide
CID 22646312
methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
CID 15002142
methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566200

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid (CID 59566191) is 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid is CCCCCOc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)ccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid?
The InChIKey is QRJTUNOFNRGBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O8S2/c1-4-5-6-19-41-31-21-25(12-18-30(31)34-44(39,40)27-15-9-23(3)10-16-27)42-24-11-17-29(28(20-24)32(35)36)33-43(37,38)26-13-7-22(2)8-14-26/h7-18,20-21,33-34H,4-6,19H2,1-3H3,(H,35,36).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid?
2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid has a molecular weight of 638.76 g/mol, XLogP of 6.96, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid is sourced from PubChem (CID 59566191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).