2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C20H26N4O4S — CID 45267007

IUPAC2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC(C)S(C)(=O)=O)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H26N4O4S/c1-11-18-16(9-20(3,4)10-17(18)25)24(23-11)13-6-7-14(19(21)26)15(8-13)22-12(2)29(5,27)28/h6-8,12,22H,9-10H2,1-5H3,(H2,21,26)
InChIKeyUCDDYZJDRLSFOT-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.24
Rot. Bonds5

About 2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 45267007) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID45267007
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC(C)S(C)(=O)=O)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H26N4O4S/c1-11-18-16(9-20(3,4)10-17(18)25)24(23-11)13-6-7-14(19(21)26)15(8-13)22-12(2)29(5,27)28/h6-8,12,22H,9-10H2,1-5H3,(H2,21,26)
InChIKeyUCDDYZJDRLSFOT-UHFFFAOYSA-N
XLogP2.24
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 45267007) is 2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NC(C)S(C)(=O)=O)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is UCDDYZJDRLSFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-11-18-16(9-20(3,4)10-17(18)25)24(23-11)13-6-7-14(19(21)26)15(8-13)22-12(2)29(5,27)28/h6-8,12,22H,9-10H2,1-5H3,(H2,21,26).
What are the key properties of 2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 418.52 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 45267007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).