5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid

C33H36N2O7S2 — CID 68672265

IUPAC5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
SMILESCCCCCCN(c1ccc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36N2O7S2/c1-4-5-6-7-22-34(44(40,41)30-19-10-25(3)11-20-30)26-14-16-28(17-15-26)42-29-18-21-32(31(23-29)33(36)37)35(43(38)39)27-12-8-24(2)9-13-27/h8-21,23H,4-7,22H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyQESDMMNZEMMOSI-UHFFFAOYSA-N
MW636.79 g/mol
LogP7.84
Rot. Bonds14

About 5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid

5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid (PubChem CID 68672265) has the molecular formula C33H36N2O7S2 and a molecular weight of 636.79 g/mol. Its IUPAC name is 5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid.

Molecular Properties

Compound Name5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
PubChem CID68672265
Molecular FormulaC33H36N2O7S2
Molecular Weight636.79 g/mol
Exact Mass636.20
IUPAC Name5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
SMILESCCCCCCN(c1ccc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36N2O7S2/c1-4-5-6-7-22-34(44(40,41)30-19-10-25(3)11-20-30)26-14-16-28(17-15-26)42-29-18-21-32(31(23-29)33(36)37)35(43(38)39)27-12-8-24(2)9-13-27/h8-21,23H,4-7,22H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyQESDMMNZEMMOSI-UHFFFAOYSA-N
XLogP7.84
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-N-sulfinoanilino)-5-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzoic acid
CID 68671592
5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
CID 68672161
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
2-carboxy-4-[3-chloro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68671554
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-[4-(4-methyl-N-sulfinoanilino)-3-propoxyphenoxy]benzene
CID 68671429
4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-methyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671904
2-benzyl-4-[3-carboxy-4-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672223
tert-butyl N-decyl-N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757897
2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)-4-(4-nitro-3-propoxyphenoxy)benzene
CID 68672702
4-[3-(benzylamino)-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-carboxy-1-(4-methyl-N-sulfinatoanilino)benzene
CID 68672439
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815
4-[4-[(N-acetyl-2-hydroxyanilino)methyl]phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 91559563

Frequently Asked Questions

What is the IUPAC name of 5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid?
The IUPAC name of 5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid (CID 68672265) is 5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid.
What is the SMILES notation for 5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid?
The canonical SMILES for 5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid is CCCCCCN(c1ccc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)O)c2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid?
The InChIKey is QESDMMNZEMMOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O7S2/c1-4-5-6-7-22-34(44(40,41)30-19-10-25(3)11-20-30)26-14-16-28(17-15-26)42-29-18-21-32(31(23-29)33(36)37)35(43(38)39)27-12-8-24(2)9-13-27/h8-21,23H,4-7,22H2,1-3H3,(H,36,37)(H,38,39).
What are the key properties of 5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid?
5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid has a molecular weight of 636.79 g/mol, XLogP of 7.84, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[hexyl-(4-methylphenyl)sulfonylamino]phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid is sourced from PubChem (CID 68672265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).