2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide

C22H29FN4O3S — CID 66614816

IUPAC2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide
SMILESCn1nc(C=CS(=O)(=O)NN2CCOCC2)c2c1C(Cc1cccc(F)c1)CCCC2
InChIInChI=1S/C22H29FN4O3S/c1-26-22-18(15-17-5-4-7-19(23)16-17)6-2-3-8-20(22)21(24-26)9-14-31(28,29)25-27-10-12-30-13-11-27/h4-5,7,9,14,16,18,25H,2-3,6,8,10-13,15H2,1H3
InChIKeyHGTKREXLNMMZBH-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.75
Rot. Bonds6

About 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide

2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide (PubChem CID 66614816) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide.

Molecular Properties

Compound Name2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide
PubChem CID66614816
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Name2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide
SMILESCn1nc(C=CS(=O)(=O)NN2CCOCC2)c2c1C(Cc1cccc(F)c1)CCCC2
InChIInChI=1S/C22H29FN4O3S/c1-26-22-18(15-17-5-4-7-19(23)16-17)6-2-3-8-20(22)21(24-26)9-14-31(28,29)25-27-10-12-30-13-11-27/h4-5,7,9,14,16,18,25H,2-3,6,8,10-13,15H2,1H3
InChIKeyHGTKREXLNMMZBH-UHFFFAOYSA-N
XLogP2.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide with MolForge

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Related Compounds

(E)-2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
CID 87636272
(E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide
CID 59457437
(E)-N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide;(E)-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
CID 161205625
2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
CID 73126713
2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]ethenesulfonic acid
CID 142694776
(E)-3-[1-(4-fluoro-2-iodophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]prop-2-enal
CID 163796733
N-[(1R)-1-cyclohexylethyl]-2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]ethenesulfonamide
CID 91028752
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 58882557
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;(E)-2-[8-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
CID 161238200
3-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 84551613
(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)-2-[1-[(2E,4E)-2,4-difluorohexa-2,4-dienyl]-7-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N'-pentylethenesulfonohydrazide
CID 143305836

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide?
The IUPAC name of 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide (CID 66614816) is 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide.
What is the SMILES notation for 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide?
The canonical SMILES for 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide is Cn1nc(C=CS(=O)(=O)NN2CCOCC2)c2c1C(Cc1cccc(F)c1)CCCC2.
What is the InChIKey of 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide?
The InChIKey is HGTKREXLNMMZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-26-22-18(15-17-5-4-7-19(23)16-17)6-2-3-8-20(22)21(24-26)9-14-31(28,29)25-27-10-12-30-13-11-27/h4-5,7,9,14,16,18,25H,2-3,6,8,10-13,15H2,1H3.
What are the key properties of 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide?
2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide has a molecular weight of 448.56 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide is sourced from PubChem (CID 66614816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).