2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene

C17H18FNO4S — CID 126507277

IUPAC2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)O)c(F)c1
InChIInChI=1S/C17H18FNO4S/c1-12-3-5-13(6-4-12)10-19(24(21)22)11-15-8-7-14(9-16(15)18)17(20)23-2/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyKQSKDPAVKRFSJS-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.06
Rot. Bonds6

About 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene

2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene (PubChem CID 126507277) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene
PubChem CID126507277
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)O)c(F)c1
InChIInChI=1S/C17H18FNO4S/c1-12-3-5-13(6-4-12)10-19(24(21)22)11-15-8-7-14(9-16(15)18)17(20)23-2/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyKQSKDPAVKRFSJS-UHFFFAOYSA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-[[(2-fluoro-4-methoxycarbonylphenyl)methyl-sulfinoamino]methyl]pyridine
CID 126507379
2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene
CID 126507977
methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
CID 162161776
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 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379
methyl 4-[[[2-(4-methylphenyl)acetyl]-(1-methylpiperidin-4-yl)amino]methyl]benzoate
CID 69013818

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene?
The IUPAC name of 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene (CID 126507277) is 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene.
What is the SMILES notation for 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene?
The canonical SMILES for 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene is COC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene?
The InChIKey is KQSKDPAVKRFSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-12-3-5-13(6-4-12)10-19(24(21)22)11-15-8-7-14(9-16(15)18)17(20)23-2/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene?
2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene has a molecular weight of 351.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxycarbonyl-1-[[(4-methylphenyl)methyl-sulfinoamino]methyl]benzene is sourced from PubChem (CID 126507277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).