2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide

C32H31N5O5S — CID 139557762

IUPAC2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide
SMILESCCN(c1ccccc1)c1c(-c2cnn(C)c2)[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccccc3C(=O)N(C)C)cc2)c1O
InChIInChI=1S/C32H31N5O5S/c1-5-37(23-11-7-6-8-12-23)28-27(22-19-33-36(4)20-22)34-31(39)30(29(28)38)43(41,42)24-17-15-21(16-18-24)25-13-9-10-14-26(25)32(40)35(2)3/h6-20H,5H2,1-4H3,(H2,34,38,39)
InChIKeySZTCZIQHKLTMLT-UHFFFAOYSA-N
MW597.70 g/mol
LogP4.84
Rot. Bonds8

About 2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide

2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 139557762) has the molecular formula C32H31N5O5S and a molecular weight of 597.70 g/mol. Its IUPAC name is 2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide
PubChem CID139557762
Molecular FormulaC32H31N5O5S
Molecular Weight597.70 g/mol
Exact Mass597.20
IUPAC Name2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide
SMILESCCN(c1ccccc1)c1c(-c2cnn(C)c2)[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccccc3C(=O)N(C)C)cc2)c1O
InChIInChI=1S/C32H31N5O5S/c1-5-37(23-11-7-6-8-12-23)28-27(22-19-33-36(4)20-22)34-31(39)30(29(28)38)43(41,42)24-17-15-21(16-18-24)25-13-9-10-14-26(25)32(40)35(2)3/h6-20H,5H2,1-4H3,(H2,34,38,39)
InChIKeySZTCZIQHKLTMLT-UHFFFAOYSA-N
XLogP4.84
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide
CID 139557734
4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid
CID 66611962
4-[3-(benzenesulfonyl)-8-chloro-2-(1-methylpyrazol-4-yl)-7-oxo-6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl]-N,N-dimethylbenzamide
CID 162426676
benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate
CID 66611924
2-[4-[2-butyl-1-[(1S)-1-(4-cyano-3-fluorophenyl)propyl]-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-N,N-dimethylbenzamide
CID 138698169
2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde
CID 155052467
N,N-dimethyl-2-(1-methylpyrazol-4-yl)-5-phenylmethoxy-4-(2-pyridin-3-ylacetyl)benzamide
CID 146940797
2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide
CID 155052631
6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one
CID 139576630
N-methyl-4-[methyl(phenyl)sulfamoyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31843876
6-butyl-5-(N,4-dimethylanilino)-4-hydroxy-3-[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
CID 139557738
2-[4-[[6-butyl-5-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide
CID 155052516

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide (CID 139557762) is 2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide is CCN(c1ccccc1)c1c(-c2cnn(C)c2)[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccccc3C(=O)N(C)C)cc2)c1O.
What is the InChIKey of 2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is SZTCZIQHKLTMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5S/c1-5-37(23-11-7-6-8-12-23)28-27(22-19-33-36(4)20-22)34-31(39)30(29(28)38)43(41,42)24-17-15-21(16-18-24)25-13-9-10-14-26(25)32(40)35(2)3/h6-20H,5H2,1-4H3,(H2,34,38,39).
What are the key properties of 2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide?
2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 597.70 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]sulfonyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 139557762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).