ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C19H21F4N3O4S — CID 87143505

IUPACethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1c(F)c(C)c(F)c(F)c1F
InChIInChI=1S/C19H21F4N3O4S/c1-4-30-14(27)9-26-13-7-5-6-12(11(13)8-24-26)25(3)31(28,29)19-16(21)10(2)15(20)17(22)18(19)23/h8,12H,4-7,9H2,1-3H3
InChIKeyAVYGEZVDOZIBLN-UHFFFAOYSA-N
MW463.45 g/mol
LogP3.01
Rot. Bonds6

About ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 87143505) has the molecular formula C19H21F4N3O4S and a molecular weight of 463.45 g/mol. Its IUPAC name is ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID87143505
Molecular FormulaC19H21F4N3O4S
Molecular Weight463.45 g/mol
Exact Mass463.12
IUPAC Nameethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1c(F)c(C)c(F)c(F)c1F
InChIInChI=1S/C19H21F4N3O4S/c1-4-30-14(27)9-26-13-7-5-6-12(11(13)8-24-26)25(3)31(28,29)19-16(21)10(2)15(20)17(22)18(19)23/h8,12H,4-7,9H2,1-3H3
InChIKeyAVYGEZVDOZIBLN-UHFFFAOYSA-N
XLogP3.01
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152921
ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611647
ethyl 2-[4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782894
ethyl 2-[(4R)-4-[[3-chloro-4-(2-chloro-4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153117
ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66772615
ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782912
ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153107
ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782851
ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782367
ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153106
ethyl 2-[(4R)-4-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153026
ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 70924413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 87143505) is ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1c(F)c(C)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is AVYGEZVDOZIBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O4S/c1-4-30-14(27)9-26-13-7-5-6-12(11(13)8-24-26)25(3)31(28,29)19-16(21)10(2)15(20)17(22)18(19)23/h8,12H,4-7,9H2,1-3H3.
What are the key properties of ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 463.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 87143505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).