2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide

C25H27N3O6S — CID 118597058

IUPAC2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide
SMILESCC(CNC(=O)c1ccccc1O)(CC(O)n1cc(-c2ccc3c(c2)C(=O)CC3)cn1)S(C)(=O)=O
InChIInChI=1S/C25H27N3O6S/c1-25(35(2,33)34,15-26-24(32)19-5-3-4-6-21(19)29)12-23(31)28-14-18(13-27-28)17-8-7-16-9-10-22(30)20(16)11-17/h3-8,11,13-14,23,29,31H,9-10,12,15H2,1-2H3,(H,26,32)
InChIKeyLPZDCKVGRUTOJA-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.50
Rot. Bonds8

About 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide

2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide (PubChem CID 118597058) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide
PubChem CID118597058
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide
SMILESCC(CNC(=O)c1ccccc1O)(CC(O)n1cc(-c2ccc3c(c2)C(=O)CC3)cn1)S(C)(=O)=O
InChIInChI=1S/C25H27N3O6S/c1-25(35(2,33)34,15-26-24(32)19-5-3-4-6-21(19)29)12-23(31)28-14-18(13-27-28)17-8-7-16-9-10-22(30)20(16)11-17/h3-8,11,13-14,23,29,31H,9-10,12,15H2,1-2H3,(H,26,32)
InChIKeyLPZDCKVGRUTOJA-UHFFFAOYSA-N
XLogP2.50
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide?
The IUPAC name of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide (CID 118597058) is 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide is CC(CNC(=O)c1ccccc1O)(CC(O)n1cc(-c2ccc3c(c2)C(=O)CC3)cn1)S(C)(=O)=O.
What is the InChIKey of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide?
The InChIKey is LPZDCKVGRUTOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-25(35(2,33)34,15-26-24(32)19-5-3-4-6-21(19)29)12-23(31)28-14-18(13-27-28)17-8-7-16-9-10-22(30)20(16)11-17/h3-8,11,13-14,23,29,31H,9-10,12,15H2,1-2H3,(H,26,32).
What are the key properties of 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide?
2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide has a molecular weight of 497.57 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[4-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(3-oxo-1,2-dihydroinden-5-yl)pyrazol-1-yl]butyl]benzamide is sourced from PubChem (CID 118597058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).