N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C20H14F7N3O3S — CID 90516486

IUPACN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=c1cc(-c2ccc(F)cc2)ncn1CCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F7N3O3S/c21-15-3-1-12(2-4-15)17-10-18(31)30(11-28-17)6-5-29-34(32,33)16-8-13(19(22,23)24)7-14(9-16)20(25,26)27/h1-4,7-11,29H,5-6H2
InChIKeyRAWADWQHFAWKSG-UHFFFAOYSA-N
MW509.40 g/mol
LogP4.07
Rot. Bonds6

About N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 90516486) has the molecular formula C20H14F7N3O3S and a molecular weight of 509.40 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID90516486
Molecular FormulaC20H14F7N3O3S
Molecular Weight509.40 g/mol
Exact Mass509.06
IUPAC NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=c1cc(-c2ccc(F)cc2)ncn1CCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F7N3O3S/c21-15-3-1-12(2-4-15)17-10-18(31)30(11-28-17)6-5-29-34(32,33)16-8-13(19(22,23)24)7-14(9-16)20(25,26)27/h1-4,7-11,29H,5-6H2
InChIKeyRAWADWQHFAWKSG-UHFFFAOYSA-N
XLogP4.07
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516462
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]pyridine-3-sulfonamide
CID 90516504
4-ethoxy-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516479
2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516519
3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide
CID 90516475
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]cyclopropanesulfonamide
CID 56764800
2,5-difluoro-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
CID 56724555
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-phenylethanesulfonamide
CID 90516529
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 90516373
N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 90515701
3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
CID 90516288
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516229

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 90516486) is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=c1cc(-c2ccc(F)cc2)ncn1CCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is RAWADWQHFAWKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F7N3O3S/c21-15-3-1-12(2-4-15)17-10-18(31)30(11-28-17)6-5-29-34(32,33)16-8-13(19(22,23)24)7-14(9-16)20(25,26)27/h1-4,7-11,29H,5-6H2.
What are the key properties of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 509.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90516486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).