3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide

C21H26FN5O2S2 — CID 135215671

IUPAC3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide
SMILESCC1NNC(N2NC(Cc3ccc(F)cc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)S1
InChIInChI=1S/C21H26FN5O2S2/c1-13-23-24-20(30-13)27-19-12-16(31(28,29)26-21(2)9-10-21)7-8-17(19)18(25-27)11-14-3-5-15(22)6-4-14/h3-8,12-13,18,20,23-26H,9-11H2,1-2H3
InChIKeyPFRYVNQWJGMUDI-UHFFFAOYSA-N
MW463.60 g/mol
LogP2.74
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide

3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide (PubChem CID 135215671) has the molecular formula C21H26FN5O2S2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide
PubChem CID135215671
Molecular FormulaC21H26FN5O2S2
Molecular Weight463.60 g/mol
Exact Mass463.15
IUPAC Name3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide
SMILESCC1NNC(N2NC(Cc3ccc(F)cc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)S1
InChIInChI=1S/C21H26FN5O2S2/c1-13-23-24-20(30-13)27-19-12-16(31(28,29)26-21(2)9-10-21)7-8-17(19)18(25-27)11-14-3-5-15(22)6-4-14/h3-8,12-13,18,20,23-26H,9-11H2,1-2H3
InChIKeyPFRYVNQWJGMUDI-UHFFFAOYSA-N
XLogP2.74
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 47377345
1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 135215739
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-2-yl)benzimidazole-5-sulfonamide
CID 135215660
N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)-2-oxo-1H-benzimidazole-5-sulfonamide
CID 135215641
3-(hydroxymethyl)-N-(1-methylcyclobutyl)benzenesulfonamide
CID 113486170
3-bromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634617
3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide
CID 158313453
N-(1-methylcyclopropyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)quinazoline-6-sulfonamide
CID 169187288
4-fluoro-2,6-dimethyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 107327467
3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1H-indole-6-sulfonamide
CID 121415969
2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
CID 113485518
4-ethyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423198

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide (CID 135215671) is 3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide is CC1NNC(N2NC(Cc3ccc(F)cc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)S1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide?
The InChIKey is PFRYVNQWJGMUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2S2/c1-13-23-24-20(30-13)27-19-12-16(31(28,29)26-21(2)9-10-21)7-8-17(19)18(25-27)11-14-3-5-15(22)6-4-14/h3-8,12-13,18,20,23-26H,9-11H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide?
3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide has a molecular weight of 463.60 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2,3-dihydroindazole-6-sulfonamide is sourced from PubChem (CID 135215671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).