2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene

C17H17FNO5S- — CID 126507977

IUPAC2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene
SMILESCOC(=O)c1ccc(CN(Cc2ccc(OC)cc2)S(=O)[O-])c(F)c1
InChIInChI=1S/C17H18FNO5S/c1-23-15-7-3-12(4-8-15)10-19(25(21)22)11-14-6-5-13(9-16(14)18)17(20)24-2/h3-9H,10-11H2,1-2H3,(H,21,22)/p-1
InChIKeyIMDVBAJAEAKHTE-UHFFFAOYSA-M
MW366.39 g/mol
LogP2.42
Rot. Bonds7

About 2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene

2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene (PubChem CID 126507977) has the molecular formula C17H17FNO5S- and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene
PubChem CID126507977
Molecular FormulaC17H17FNO5S-
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene
SMILESCOC(=O)c1ccc(CN(Cc2ccc(OC)cc2)S(=O)[O-])c(F)c1
InChIInChI=1S/C17H18FNO5S/c1-23-15-7-3-12(4-8-15)10-19(25(21)22)11-14-6-5-13(9-16(14)18)17(20)24-2/h3-9H,10-11H2,1-2H3,(H,21,22)/p-1
InChIKeyIMDVBAJAEAKHTE-UHFFFAOYSA-M
XLogP2.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene
CID 126507277
3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine
CID 126507379
4-[2-[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole
CID 126506799
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166159
methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379
CID 145239090
CID 145239090
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene?
The IUPAC name of 2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene (CID 126507977) is 2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene.
What is the SMILES notation for 2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene?
The canonical SMILES for 2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene is COC(=O)c1ccc(CN(Cc2ccc(OC)cc2)S(=O)[O-])c(F)c1.
What is the InChIKey of 2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene?
The InChIKey is IMDVBAJAEAKHTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18FNO5S/c1-23-15-7-3-12(4-8-15)10-19(25(21)22)11-14-6-5-13(9-16(14)18)17(20)24-2/h3-9H,10-11H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene?
2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene has a molecular weight of 366.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene is sourced from PubChem (CID 126507977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).