N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide

C21H22FN3O3S — CID 90516468

IUPACN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)c(C)c1
InChIInChI=1S/C21H22FN3O3S/c1-14-10-15(2)21(16(3)11-14)29(27,28)24-8-9-25-13-23-19(12-20(25)26)17-4-6-18(22)7-5-17/h4-7,10-13,24H,8-9H2,1-3H3
InChIKeyPOEUPVVBAGYNAH-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.95
Rot. Bonds6

About N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 90516468) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID90516468
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)c(C)c1
InChIInChI=1S/C21H22FN3O3S/c1-14-10-15(2)21(16(3)11-14)29(27,28)24-8-9-25-13-23-19(12-20(25)26)17-4-6-18(22)7-5-17/h4-7,10-13,24H,8-9H2,1-3H3
InChIKeyPOEUPVVBAGYNAH-UHFFFAOYSA-N
XLogP2.95
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide (CID 90516468) is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)c(C)c1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is POEUPVVBAGYNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-14-10-15(2)21(16(3)11-14)29(27,28)24-8-9-25-13-23-19(12-20(25)26)17-4-6-18(22)7-5-17/h4-7,10-13,24H,8-9H2,1-3H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 415.49 g/mol, XLogP of 2.95, 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]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 90516468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).