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

C23H31N3O4S2 — CID 11851724

IUPAC(E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide
SMILESC[C@@H](NS(=O)(=O)/C=C/c1c2c(nn1Cc1ccccc1)CCS(=O)(=O)C2)C1CCCCC1
InChIInChI=1S/C23H31N3O4S2/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/h2,4-5,8-9,13,15,18,20,25H,3,6-7,10-12,14,16-17H2,1H3/b15-13+/t18-/m1/s1
InChIKeyNVUVVWJRUBRUGC-FDPSAONLSA-N
MW477.65 g/mol
LogP3.26
Rot. Bonds7

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

(E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide (PubChem CID 11851724) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is (E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide
PubChem CID11851724
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name(E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide
SMILESC[C@@H](NS(=O)(=O)/C=C/c1c2c(nn1Cc1ccccc1)CCS(=O)(=O)C2)C1CCCCC1
InChIInChI=1S/C23H31N3O4S2/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/h2,4-5,8-9,13,15,18,20,25H,3,6-7,10-12,14,16-17H2,1H3/b15-13+/t18-/m1/s1
InChIKeyNVUVVWJRUBRUGC-FDPSAONLSA-N
XLogP3.26
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(4-Fluorophenyl)-1-hexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methanesulfonic acid
CID 44384100
3-(4-Fluorophenyl)-1-pentyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methanesulfonic acid
CID 44384221
3-(4-Fluorophenyl)-1-(1-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methanesulfonic acid
CID 44384702
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-(3-phenylpropyl)-,monomethanesulfonate
CID 44384751
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-(2-phenylethyl)-,monomethanesulfonate
CID 44385028
1h-Pyrazolo[4,3-c]pyridine,1-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-,monomethanesulfonate
CID 44385042
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-propyl-,monomethanesulfonate
CID 44385297
3-(4-Fluoro-phenyl)-1-[(R)-1-(4-fluoro-phenyl)-ethyl]-5-methanesulfonyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 71533617
3-(4-fluorophenyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 71533618
3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 78101751
1h-Pyrazolo[4,3-c]pyridine,4,5,6,7-tetrahydro-1-methyl-3-phenyl-,monomethanesulfonate
CID 44383891
(7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole
CID 12532298

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide?
The IUPAC name of (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) is (E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide?
The canonical SMILES for (E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide is C[C@@H](NS(=O)(=O)/C=C/c1c2c(nn1Cc1ccccc1)CCS(=O)(=O)C2)C1CCCCC1.
What is the InChIKey of (E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide?
The InChIKey is NVUVVWJRUBRUGC-FDPSAONLSA-N. The full InChI is InChI=1S/C23H31N3O4S2/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/h2,4-5,8-9,13,15,18,20,25H,3,6-7,10-12,14,16-17H2,1H3/b15-13+/t18-/m1/s1.
What are the key properties of (E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide?
(E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide has a molecular weight of 477.65 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)-N-[(1R)-1-cyclohexylethyl]ethenesulfonamide is sourced from PubChem (CID 11851724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).