[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide

C18H18N5O6S- — CID 168565056

IUPAC[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide
SMILESCOC(=O)C1=C(Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C18H19N5O6S/c1-29-17(26)14-11-23(9-10-24)16(25)15(14)21-12-3-5-13(6-4-12)30(27,28)22-18-19-7-2-8-20-18/h2-8,24H,9-11H2,1H3,(H2,19,20,21,22,26)/p-1
InChIKeyWTPNGSFXDWMSCH-UHFFFAOYSA-M
MW432.44 g/mol
LogP0.54
Rot. Bonds8

About [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide

[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide (PubChem CID 168565056) has the molecular formula C18H18N5O6S- and a molecular weight of 432.44 g/mol. Its IUPAC name is [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide.

Molecular Properties

Compound Name[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide
PubChem CID168565056
Molecular FormulaC18H18N5O6S-
Molecular Weight432.44 g/mol
Exact Mass432.10
IUPAC Name[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide
SMILESCOC(=O)C1=C(Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C18H19N5O6S/c1-29-17(26)14-11-23(9-10-24)16(25)15(14)21-12-3-5-13(6-4-12)30(27,28)22-18-19-7-2-8-20-18/h2-8,24H,9-11H2,1H3,(H2,19,20,21,22,26)/p-1
InChIKeyWTPNGSFXDWMSCH-UHFFFAOYSA-M
XLogP0.54
TPSA152.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide with MolForge

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Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
CID 168564405
methyl 4-[4-(dimethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561272
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
CID 168561566
methyl 4-[4-(acetylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561648
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(propylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
CID 168565715
methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565255
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
CID 168561876
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562430
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735
methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563176

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide?
The IUPAC name of [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide (CID 168565056) is [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide.
What is the SMILES notation for [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide?
The canonical SMILES for [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide is COC(=O)C1=C(Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide?
The InChIKey is WTPNGSFXDWMSCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N5O6S/c1-29-17(26)14-11-23(9-10-24)16(25)15(14)21-12-3-5-13(6-4-12)30(27,28)22-18-19-7-2-8-20-18/h2-8,24H,9-11H2,1H3,(H2,19,20,21,22,26)/p-1.
What are the key properties of [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide?
[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide has a molecular weight of 432.44 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide is sourced from PubChem (CID 168565056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).