4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid

C30H23N5O7S — CID 155490871

IUPAC4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Oc2ccc(C(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H23N5O7S/c1-18-4-8-22(16-25(18)34-30-32-14-12-24(33-30)21-3-2-13-31-17-21)35-43(40,41)27-15-20(29(38)39)7-11-26(27)42-23-9-5-19(6-10-23)28(36)37/h2-17,35H,1H3,(H,36,37)(H,38,39)(H,32,33,34)
InChIKeyUMMKJPFHWMYASX-UHFFFAOYSA-N
MW597.61 g/mol
LogP5.58
Rot. Bonds10

About 4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid

4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid (PubChem CID 155490871) has the molecular formula C30H23N5O7S and a molecular weight of 597.61 g/mol. Its IUPAC name is 4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid
PubChem CID155490871
Molecular FormulaC30H23N5O7S
Molecular Weight597.61 g/mol
Exact Mass597.13
IUPAC Name4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Oc2ccc(C(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H23N5O7S/c1-18-4-8-22(16-25(18)34-30-32-14-12-24(33-30)21-3-2-13-31-17-21)35-43(40,41)27-15-20(29(38)39)7-11-26(27)42-23-9-5-19(6-10-23)28(36)37/h2-17,35H,1H3,(H,36,37)(H,38,39)(H,32,33,34)
InChIKeyUMMKJPFHWMYASX-UHFFFAOYSA-N
XLogP5.58
TPSA180.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid (CID 155490871) is 4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid is Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Oc2ccc(C(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid?
The InChIKey is UMMKJPFHWMYASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O7S/c1-18-4-8-22(16-25(18)34-30-32-14-12-24(33-30)21-3-2-13-31-17-21)35-43(40,41)27-15-20(29(38)39)7-11-26(27)42-23-9-5-19(6-10-23)28(36)37/h2-17,35H,1H3,(H,36,37)(H,38,39)(H,32,33,34).
What are the key properties of 4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid?
4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid has a molecular weight of 597.61 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155490871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).