5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid

C28H24N2O6S2 — CID 143551269

IUPAC5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid
SMILESCc1ccc(SNc2ccc(Oc3ccc(NS(=O)c4ccc(C)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C28H24N2O6S2/c1-17-3-9-21(10-4-17)37-29-25-13-7-19(15-23(25)27(31)32)36-20-8-14-26(24(16-20)28(33)34)30-38(35)22-11-5-18(2)6-12-22/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)
InChIKeyHYOTUSREWQGEQQ-UHFFFAOYSA-N
MW548.64 g/mol
LogP6.75
Rot. Bonds10

About 5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid

5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid (PubChem CID 143551269) has the molecular formula C28H24N2O6S2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid.

Molecular Properties

Compound Name5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid
PubChem CID143551269
Molecular FormulaC28H24N2O6S2
Molecular Weight548.64 g/mol
Exact Mass548.11
IUPAC Name5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid
SMILESCc1ccc(SNc2ccc(Oc3ccc(NS(=O)c4ccc(C)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C28H24N2O6S2/c1-17-3-9-21(10-4-17)37-29-25-13-7-19(15-23(25)27(31)32)36-20-8-14-26(24(16-20)28(33)34)30-38(35)22-11-5-18(2)6-12-22/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)
InChIKeyHYOTUSREWQGEQQ-UHFFFAOYSA-N
XLogP6.75
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3-(ethylamino)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoate
CID 143551248
4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
CID 67379167
5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566184
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
3-[4-[(4-methylphenyl)sulfinylamino]naphthalen-1-yl]benzoic acid
CID 118964357
2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid
CID 63649360
5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566201
2-chloro-4-methyl-N-(4-methylphenyl)sulfanylaniline
CID 143960301
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
CID 59566191
2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 130396430
3-[(4-methylbenzoyl)amino]naphthalene-2-carboxylic acid
CID 16773490

Frequently Asked Questions

What is the IUPAC name of 5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid?
The IUPAC name of 5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid (CID 143551269) is 5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid.
What is the SMILES notation for 5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid?
The canonical SMILES for 5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid is Cc1ccc(SNc2ccc(Oc3ccc(NS(=O)c4ccc(C)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1.
What is the InChIKey of 5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid?
The InChIKey is HYOTUSREWQGEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6S2/c1-17-3-9-21(10-4-17)37-29-25-13-7-19(15-23(25)27(31)32)36-20-8-14-26(24(16-20)28(33)34)30-38(35)22-11-5-18(2)6-12-22/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid?
5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid has a molecular weight of 548.64 g/mol, XLogP of 6.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-carboxy-4-[(4-methylphenyl)sulfinylamino]phenoxy]-2-[(4-methylphenyl)sulfanylamino]benzoic acid is sourced from PubChem (CID 143551269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).