2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide

C23H25N3O4S2 — CID 90781452

IUPAC2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide
SMILESC[C@@H](NS(=O)(=O)C=Cc1c2c(nn1Cc1ccccc1)CCS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C23H25N3O4S2/c1-18(20-10-6-3-7-11-20)25-32(29,30)15-13-23-21-17-31(27,28)14-12-22(21)24-26(23)16-19-8-4-2-5-9-19/h2-11,13,15,18,25H,12,14,16-17H2,1H3/t18-/m1/s1
InChIKeyXCTMHTITRCKRKJ-GOSISDBHSA-N
MW471.60 g/mol
LogP3.05
Rot. Bonds7

About 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide

2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide (PubChem CID 90781452) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide.

Molecular Properties

Compound Name2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide
PubChem CID90781452
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide
SMILESC[C@@H](NS(=O)(=O)C=Cc1c2c(nn1Cc1ccccc1)CCS(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C23H25N3O4S2/c1-18(20-10-6-3-7-11-20)25-32(29,30)15-13-23-21-17-31(27,28)14-12-22(21)24-26(23)16-19-8-4-2-5-9-19/h2-11,13,15,18,25H,12,14,16-17H2,1H3/t18-/m1/s1
InChIKeyXCTMHTITRCKRKJ-GOSISDBHSA-N
XLogP3.05
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide with MolForge

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Related Compounds

(E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide
CID 11851724
2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide
CID 91402072
2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide
CID 73126676
N-[(1R)-1-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
CID 97445327
1-benzyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 143116638
(E)-N-(1-cyclohexylethyl)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]ethenesulfonamide;(E)-2-[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-(1-phenylethyl)ethenesulfonamide
CID 160910693
(E)-N-(2-benzyl-5-methylpyrazol-3-yl)-2-phenylethenesulfonamide
CID 166403503
1-benzyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82586237
(E)-N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)ethenesulfonamide
CID 134025652
(E)-N-(3-methylbutan-2-yl)-2-phenylethenesulfonamide
CID 51169033
2-phenyl-N-[1-(2H-tetrazol-5-yl)ethyl]ethenesulfonamide
CID 78977229
3-phenyl-N-(1-phenylethyl)propane-1-sulfonamide
CID 110755445

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide?
The IUPAC name of 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide (CID 90781452) is 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide.
What is the SMILES notation for 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide?
The canonical SMILES for 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide is C[C@@H](NS(=O)(=O)C=Cc1c2c(nn1Cc1ccccc1)CCS(=O)(=O)C2)c1ccccc1.
What is the InChIKey of 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide?
The InChIKey is XCTMHTITRCKRKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-18(20-10-6-3-7-11-20)25-32(29,30)15-13-23-21-17-31(27,28)14-12-22(21)24-26(23)16-19-8-4-2-5-9-19/h2-11,13,15,18,25H,12,14,16-17H2,1H3/t18-/m1/s1.
What are the key properties of 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide?
2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide has a molecular weight of 471.60 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide is sourced from PubChem (CID 90781452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).