3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide

C17H12F3N3O2S — CID 122263214

IUPAC3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cc(-c2ccc(F)cc2)ncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F3N3O2S/c18-12-3-1-11(2-4-12)17-7-13(21-10-22-17)9-23-26(24,25)14-5-6-15(19)16(20)8-14/h1-8,10,23H,9H2
InChIKeyVXJNWPKMELDAQI-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.04
Rot. Bonds5

About 3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide

3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide (PubChem CID 122263214) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide
PubChem CID122263214
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cc(-c2ccc(F)cc2)ncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F3N3O2S/c18-12-3-1-11(2-4-12)17-7-13(21-10-22-17)9-23-26(24,25)14-5-6-15(19)16(20)8-14/h1-8,10,23H,9H2
InChIKeyVXJNWPKMELDAQI-UHFFFAOYSA-N
XLogP3.04
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]naphthalene-2-sulfonamide
CID 122263168
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 122263139
3-chloro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylbenzenesulfonamide
CID 122263199
2-fluoro-N-[(6-phenylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122262156
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122262689
4-fluoro-2-methyl-N-[(6-phenylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122262233
3,4-difluoro-N-[(5-methylpyrazin-2-yl)methyl]benzenesulfonamide
CID 3829331
4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide
CID 122262717
2,5-dichloro-N-[(6-phenylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122262163
2-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanamine
CID 83849204
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylpropanamide
CID 122262814
N-[(6-phenylpyrimidin-4-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122262229

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide (CID 122263214) is 3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1cc(-c2ccc(F)cc2)ncn1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is VXJNWPKMELDAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c18-12-3-1-11(2-4-12)17-7-13(21-10-22-17)9-23-26(24,25)14-5-6-15(19)16(20)8-14/h1-8,10,23H,9H2.
What are the key properties of 3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide?
3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 379.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 122263214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).