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

C23H25N3O2S2 — CID 91402072

IUPAC2-(2-benzyl-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)CCSC2)c1ccccc1
InChIInChI=1S/C23H25N3O2S2/c1-18(20-10-6-3-7-11-20)25-30(27,28)15-13-23-21-17-29-14-12-22(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
InChIKeyQYLMVSYDEUEOEN-GOSISDBHSA-N
MW439.61 g/mol
LogP4.37
Rot. Bonds7

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

2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide (PubChem CID 91402072) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide.

Molecular Properties

Compound Name2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide
PubChem CID91402072
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name2-(2-benzyl-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)CCSC2)c1ccccc1
InChIInChI=1S/C23H25N3O2S2/c1-18(20-10-6-3-7-11-20)25-30(27,28)15-13-23-21-17-29-14-12-22(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
InChIKeyQYLMVSYDEUEOEN-GOSISDBHSA-N
XLogP4.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-(1-phenylethyl)ethenesulfonamide
CID 73126676
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-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
CID 87590238
2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethenesulfonic acid
CID 90967428
2-(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)ethanesulfonic acid
CID 142692182
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-N-[(1R)-1-phenylethyl]-2,4,6,7-tetrahydrothiopyrano[3,4-c]pyrrole-3-carboxamide
CID 90799682
2-phenyl-N-[1-(2H-tetrazol-5-yl)ethyl]ethenesulfonamide
CID 78977229

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide?
The IUPAC name of 2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide (CID 91402072) is 2-(2-benzyl-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-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide?
The canonical SMILES for 2-(2-benzyl-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)CCSC2)c1ccccc1.
What is the InChIKey of 2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide?
The InChIKey is QYLMVSYDEUEOEN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-18(20-10-6-3-7-11-20)25-30(27,28)15-13-23-21-17-29-14-12-22(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-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide?
2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide has a molecular weight of 439.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-phenylethyl]ethenesulfonamide is sourced from PubChem (CID 91402072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).