6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

C15H17F2N3O2S — CID 147508593

IUPAC6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3cc(F)c(F)cc23)C1
InChIInChI=1S/C15H17F2N3O2S/c1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-12(16)13(17)6-14(11)18-9-19-15/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyFIVIUCYUGBFKKF-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.17
Rot. Bonds3

About 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (PubChem CID 147508593) has the molecular formula C15H17F2N3O2S and a molecular weight of 341.38 g/mol. Its IUPAC name is 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
PubChem CID147508593
Molecular FormulaC15H17F2N3O2S
Molecular Weight341.38 g/mol
Exact Mass341.10
IUPAC Name6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3cc(F)c(F)cc23)C1
InChIInChI=1S/C15H17F2N3O2S/c1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-12(16)13(17)6-14(11)18-9-19-15/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyFIVIUCYUGBFKKF-UHFFFAOYSA-N
XLogP2.17
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
4-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9460093
4-(4-Methylpiperidin-1-yl)quinazoline
CID 9549097
N-[4-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]phenyl]quinazolin-4-amine
CID 9909985
4-(2-Methylpiperidino)quinazoline hydrochloride
CID 11948888
6-[3-[[(1,1-Dioxothiolan-3-yl)-methyl-amino]methyl]-5-fluoro-phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 72704341
2-[1-(5-Fluoroquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 138468585
N-[2-(trifluoromethyl)quinazolin-4-yl]propane-2-sulfonamide
CID 5330903
4-Piperidin-1-ylquinazoline hydrochloride
CID 2789308
4-(4-Ethylpiperazin-1-yl)-6-fluoroquinazoline
CID 24742055
N-[4-[[(E)-2-phenylethenyl]sulfonylmethyl]phenyl]quinazolin-4-amine
CID 44375065
4-(3-Methyl-1-piperidinyl)-2-(trifluoromethyl)quinazoline
CID 70703181

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The IUPAC name of 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (CID 147508593) is 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.
What is the SMILES notation for 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The canonical SMILES for 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is CS(=O)(=O)CC1CCCN(c2ncnc3cc(F)c(F)cc23)C1.
What is the InChIKey of 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The InChIKey is FIVIUCYUGBFKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2S/c1-23(21,22)8-10-3-2-4-20(7-10)15-11-5-12(16)13(17)6-14(11)18-9-19-15/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline has a molecular weight of 341.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is sourced from PubChem (CID 147508593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).