3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide

C19H17F2N3O4S — CID 90516475

IUPAC3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)cc1F
InChIInChI=1S/C19H17F2N3O4S/c1-28-18-7-6-15(10-16(18)21)29(26,27)23-8-9-24-12-22-17(11-19(24)25)13-2-4-14(20)5-3-13/h2-7,10-12,23H,8-9H2,1H3
InChIKeyILBGYDURVQILAO-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.18
Rot. Bonds7

About 3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide

3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 90516475) has the molecular formula C19H17F2N3O4S and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide
PubChem CID90516475
Molecular FormulaC19H17F2N3O4S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)cc1F
InChIInChI=1S/C19H17F2N3O4S/c1-28-18-7-6-15(10-16(18)21)29(26,27)23-8-9-24-12-22-17(11-19(24)25)13-2-4-14(20)5-3-13/h2-7,10-12,23H,8-9H2,1H3
InChIKeyILBGYDURVQILAO-UHFFFAOYSA-N
XLogP2.18
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516479
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516462
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 90516373
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 90516486
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]pyridine-3-sulfonamide
CID 90516504
4-bromo-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516400
3-fluoro-4-methoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825985
3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
CID 90516288
2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516519
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]cyclopropanesulfonamide
CID 56764800
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 122278206
2,5-difluoro-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
CID 56724555

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide (CID 90516475) is 3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)cc1F.
What is the InChIKey of 3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is ILBGYDURVQILAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4S/c1-28-18-7-6-15(10-16(18)21)29(26,27)23-8-9-24-12-22-17(11-19(24)25)13-2-4-14(20)5-3-13/h2-7,10-12,23H,8-9H2,1H3.
What are the key properties of 3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide?
3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 421.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 90516475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).