2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide

C32H31N5O5S — CID 139557734

IUPAC2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1-c1ccc(S(=O)(=O)c2c(O)c(N(c3ccccc3)C(C)C)c(-c3ccn(C)n3)[nH]c2=O)cc1
InChIInChI=1S/C32H31N5O5S/c1-20(2)37(22-10-6-5-7-11-22)28-27(26-18-19-36(4)35-26)34-32(40)30(29(28)38)43(41,42)23-16-14-21(15-17-23)24-12-8-9-13-25(24)31(39)33-3/h5-20H,1-4H3,(H,33,39)(H2,34,38,40)
InChIKeyXKGZZQUMEPEDEH-UHFFFAOYSA-N
MW597.70 g/mol
LogP4.89
Rot. Bonds8

About 2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide

2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide (PubChem CID 139557734) has the molecular formula C32H31N5O5S and a molecular weight of 597.70 g/mol. Its IUPAC name is 2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide
PubChem CID139557734
Molecular FormulaC32H31N5O5S
Molecular Weight597.70 g/mol
Exact Mass597.20
IUPAC Name2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1-c1ccc(S(=O)(=O)c2c(O)c(N(c3ccccc3)C(C)C)c(-c3ccn(C)n3)[nH]c2=O)cc1
InChIInChI=1S/C32H31N5O5S/c1-20(2)37(22-10-6-5-7-11-22)28-27(26-18-19-36(4)35-26)34-32(40)30(29(28)38)43(41,42)23-16-14-21(15-17-23)24-12-8-9-13-25(24)31(39)33-3/h5-20H,1-4H3,(H,33,39)(H2,34,38,40)
InChIKeyXKGZZQUMEPEDEH-UHFFFAOYSA-N
XLogP4.89
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one
CID 155052493
N-methyl-2-(4-nitrophenyl)benzamide
CID 176857926
N-(1-methylpyrazol-3-yl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzamide
CID 25335432
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
N-[3-[ethyl(methyl)amino]phenyl]-2-phenylbenzamide
CID 47089077
2-[4-[[(3R)-3-[ethyl(methyl)amino]butyl]carbamoyl]phenyl]-N-methylbenzamide
CID 126432805
3-(benzenesulfonyl)-7-[4-(dimethylamino)phenyl]-4-hydroxy-1H-quinolin-2-one
CID 158349800
N-methyl-9,10-dioxoanthracene-1-carboxamide
CID 71365214
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-methylbenzamide
CID 135063561
N-(1-methylpyrazol-3-yl)-4-(phenylsulfamoyl)benzamide
CID 35799986
2-fluoro-3-(1-methylpyrazol-3-yl)benzoic acid
CID 107957601

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide?
The IUPAC name of 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) is 2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide is CNC(=O)c1ccccc1-c1ccc(S(=O)(=O)c2c(O)c(N(c3ccccc3)C(C)C)c(-c3ccn(C)n3)[nH]c2=O)cc1.
What is the InChIKey of 2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide?
The InChIKey is XKGZZQUMEPEDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5S/c1-20(2)37(22-10-6-5-7-11-22)28-27(26-18-19-36(4)35-26)34-32(40)30(29(28)38)43(41,42)23-16-14-21(15-17-23)24-12-8-9-13-25(24)31(39)33-3/h5-20H,1-4H3,(H,33,39)(H2,34,38,40).
What are the key properties of 2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide?
2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide has a molecular weight of 597.70 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-hydroxy-6-(1-methylpyrazol-3-yl)-2-oxo-5-(N-propan-2-ylanilino)-1H-pyridin-3-yl]sulfonyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 139557734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).