7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

C15H18FN3O2S — CID 152836010

IUPAC7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3cc(F)ccc23)C1
InChIInChI=1S/C15H18FN3O2S/c1-22(20,21)9-11-3-2-6-19(8-11)15-13-5-4-12(16)7-14(13)17-10-18-15/h4-5,7,10-11H,2-3,6,8-9H2,1H3
InChIKeySXNPQSIJRFZHDZ-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.03
Rot. Bonds3

About 7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (PubChem CID 152836010) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is 7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
PubChem CID152836010
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3cc(F)ccc23)C1
InChIInChI=1S/C15H18FN3O2S/c1-22(20,21)9-11-3-2-6-19(8-11)15-13-5-4-12(16)7-14(13)17-10-18-15/h4-5,7,10-11H,2-3,6,8-9H2,1H3
InChIKeySXNPQSIJRFZHDZ-UHFFFAOYSA-N
XLogP2.03
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Methylpiperazin-1-yl)quinazoline
CID 21029584
4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
4-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9460093
Butane-1-sulfonic acid {4-[(4-dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-amide
CID 44401508
2-Phenyl-4-[4-(2-phenylethenesulfonyl)piperazin-1-yl]quinazoline
CID 6211962
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
2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 44527199
6-Thiomorpholin-4-ylsulfonylquinazoline-2,4-diamine;hydrochloride
CID 45488709
Octane-1-sulfonic acid {4-[(4-dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-amide
CID 44401368

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The IUPAC name of 7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (CID 152836010) is 7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.
What is the SMILES notation for 7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The canonical SMILES for 7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is CS(=O)(=O)CC1CCCN(c2ncnc3cc(F)ccc23)C1.
What is the InChIKey of 7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The InChIKey is SXNPQSIJRFZHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-22(20,21)9-11-3-2-6-19(8-11)15-13-5-4-12(16)7-14(13)17-10-18-15/h4-5,7,10-11H,2-3,6,8-9H2,1H3.
What are the key properties of 7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline has a molecular weight of 323.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is sourced from PubChem (CID 152836010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).