4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole

C19H19FN3O4S- — CID 126506799

IUPAC4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole
SMILESCOC(=O)c1ccc(CN(CCc2cccc3c2cnn3C)S(=O)[O-])c(F)c1
InChIInChI=1S/C19H20FN3O4S/c1-22-18-5-3-4-13(16(18)11-21-22)8-9-23(28(25)26)12-15-7-6-14(10-17(15)20)19(24)27-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,25,26)/p-1
InChIKeyRWSVLEXYHPNXLL-UHFFFAOYSA-M
MW404.44 g/mol
LogP2.34
Rot. Bonds7

About 4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole

4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole (PubChem CID 126506799) has the molecular formula C19H19FN3O4S- and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole.

Molecular Properties

Compound Name4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole
PubChem CID126506799
Molecular FormulaC19H19FN3O4S-
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC Name4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole
SMILESCOC(=O)c1ccc(CN(CCc2cccc3c2cnn3C)S(=O)[O-])c(F)c1
InChIInChI=1S/C19H20FN3O4S/c1-22-18-5-3-4-13(16(18)11-21-22)8-9-23(28(25)26)12-15-7-6-14(10-17(15)20)19(24)27-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,25,26)/p-1
InChIKeyRWSVLEXYHPNXLL-UHFFFAOYSA-M
XLogP2.34
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[ethylsulfonyl-(1-methylindazol-4-yl)amino]methyl]-3-fluorobenzoate
CID 126541339
2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene
CID 126507977
4-[2-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinatoamino]ethyl]-2-methyl-1,3-dihydroisoindole
CID 126508135
3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine
CID 126507379
2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene
CID 126507277
CID 145239090
CID 145239090
4-(hydroxymethyl)-1-[2-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]phenyl]piperidine
CID 126506044
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate
CID 167797945
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole?
The IUPAC name of 4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole (CID 126506799) is 4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole.
What is the SMILES notation for 4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole?
The canonical SMILES for 4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole is COC(=O)c1ccc(CN(CCc2cccc3c2cnn3C)S(=O)[O-])c(F)c1.
What is the InChIKey of 4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole?
The InChIKey is RWSVLEXYHPNXLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20FN3O4S/c1-22-18-5-3-4-13(16(18)11-21-22)8-9-23(28(25)26)12-15-7-6-14(10-17(15)20)19(24)27-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,25,26)/p-1.
What are the key properties of 4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole?
4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole has a molecular weight of 404.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole is sourced from PubChem (CID 126506799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).