5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid

C24H23N5O6S — CID 177025361

IUPAC5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid
SMILESCCn1ncc(S(=O)(=O)Nc2cccc(-c3ncc(COc4ccc(O)c(C(=O)O)c4)cn3)c2)c1C
InChIInChI=1S/C24H23N5O6S/c1-3-29-15(2)22(13-27-29)36(33,34)28-18-6-4-5-17(9-18)23-25-11-16(12-26-23)14-35-19-7-8-21(30)20(10-19)24(31)32/h4-13,28,30H,3,14H2,1-2H3,(H,31,32)
InChIKeyJWUUKIHKIFUWKM-UHFFFAOYSA-N
MW509.54 g/mol
LogP3.45
Rot. Bonds9

About 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid

5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid (PubChem CID 177025361) has the molecular formula C24H23N5O6S and a molecular weight of 509.54 g/mol. Its IUPAC name is 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid
PubChem CID177025361
Molecular FormulaC24H23N5O6S
Molecular Weight509.54 g/mol
Exact Mass509.14
IUPAC Name5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid
SMILESCCn1ncc(S(=O)(=O)Nc2cccc(-c3ncc(COc4ccc(O)c(C(=O)O)c4)cn3)c2)c1C
InChIInChI=1S/C24H23N5O6S/c1-3-29-15(2)22(13-27-29)36(33,34)28-18-6-4-5-17(9-18)23-25-11-16(12-26-23)14-35-19-7-8-21(30)20(10-19)24(31)32/h4-13,28,30H,3,14H2,1-2H3,(H,31,32)
InChIKeyJWUUKIHKIFUWKM-UHFFFAOYSA-N
XLogP3.45
TPSA156.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid (CID 177025361) is 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid is CCn1ncc(S(=O)(=O)Nc2cccc(-c3ncc(COc4ccc(O)c(C(=O)O)c4)cn3)c2)c1C.
What is the InChIKey of 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid?
The InChIKey is JWUUKIHKIFUWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O6S/c1-3-29-15(2)22(13-27-29)36(33,34)28-18-6-4-5-17(9-18)23-25-11-16(12-26-23)14-35-19-7-8-21(30)20(10-19)24(31)32/h4-13,28,30H,3,14H2,1-2H3,(H,31,32).
What are the key properties of 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid?
5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid has a molecular weight of 509.54 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]phenyl]pyrimidin-5-yl]methoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 177025361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).