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

C23H25N3O3S2 — CID 73126676

IUPAC2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide
SMILESCC(NS(=O)(=O)C=Cc1c2c(nn1Cc1ccccc1)CCS(=O)C2)c1ccccc1
InChIInChI=1S/C23H25N3O3S2/c1-18(20-10-6-3-7-11-20)25-31(28,29)15-13-23-21-17-30(27)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
InChIKeyGCTCHTMBKFAANF-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.39
Rot. Bonds7

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

2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide (PubChem CID 73126676) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide.

Molecular Properties

Compound Name2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide
PubChem CID73126676
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide
SMILESCC(NS(=O)(=O)C=Cc1c2c(nn1Cc1ccccc1)CCS(=O)C2)c1ccccc1
InChIInChI=1S/C23H25N3O3S2/c1-18(20-10-6-3-7-11-20)25-31(28,29)15-13-23-21-17-30(27)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
InChIKeyGCTCHTMBKFAANF-UHFFFAOYSA-N
XLogP3.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide
CID 91402072
2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide
CID 90781452
(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
(E)-2-(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
CID 87590153
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
3-phenyl-N-(1-phenylethyl)propane-1-sulfonamide
CID 110755445
(E)-N-(2-benzyl-5-methylpyrazol-3-yl)-2-phenylethenesulfonamide
CID 166403503
(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 69155360
2-phenyl-N-[1-(2H-tetrazol-5-yl)ethyl]ethenesulfonamide
CID 78977229
1-(3-methylphenyl)-N-[(1S)-1-phenylethyl]methanesulfonamide
CID 27210154

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide?
The IUPAC name of 2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide (CID 73126676) is 2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide.
What is the SMILES notation for 2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide?
The canonical SMILES for 2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide is CC(NS(=O)(=O)C=Cc1c2c(nn1Cc1ccccc1)CCS(=O)C2)c1ccccc1.
What is the InChIKey of 2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide?
The InChIKey is GCTCHTMBKFAANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-18(20-10-6-3-7-11-20)25-31(28,29)15-13-23-21-17-30(27)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.
What are the key properties of 2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide?
2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide has a molecular weight of 455.61 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide is sourced from PubChem (CID 73126676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).