N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide

C20H20FN3O3S — CID 58656518

IUPACN-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide
SMILESCCS(=O)(=O)n1ncc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)ccc21
InChIInChI=1S/C20H20FN3O3S/c1-3-28(26,27)24-19-7-4-13(8-15(19)11-22-24)17-9-14(10-18(21)12(17)2)20(25)23-16-5-6-16/h4,7-11,16H,3,5-6H2,1-2H3,(H,23,25)
InChIKeyLBELLHZXBDPQKS-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.24
Rot. Bonds5

About N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide

N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide (PubChem CID 58656518) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide
PubChem CID58656518
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide
SMILESCCS(=O)(=O)n1ncc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)ccc21
InChIInChI=1S/C20H20FN3O3S/c1-3-28(26,27)24-19-7-4-13(8-15(19)11-22-24)17-9-14(10-18(21)12(17)2)20(25)23-16-5-6-16/h4,7-11,16H,3,5-6H2,1-2H3,(H,23,25)
InChIKeyLBELLHZXBDPQKS-UHFFFAOYSA-N
XLogP3.24
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide (CID 58656518) is N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide is CCS(=O)(=O)n1ncc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)ccc21.
What is the InChIKey of N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide?
The InChIKey is LBELLHZXBDPQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-28(26,27)24-19-7-4-13(8-15(19)11-22-24)17-9-14(10-18(21)12(17)2)20(25)23-16-5-6-16/h4,7-11,16H,3,5-6H2,1-2H3,(H,23,25).
What are the key properties of N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide?
N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide has a molecular weight of 401.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 58656518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).