1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine

C16H21FN4O3S — CID 91905082

IUPAC1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine
SMILESCOCc1nncn1C1CCN(S(=O)(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C16H21FN4O3S/c1-12-3-4-13(17)9-15(12)25(22,23)20-7-5-14(6-8-20)21-11-18-19-16(21)10-24-2/h3-4,9,11,14H,5-8,10H2,1-2H3
InChIKeyUWGQVKYUGBZEIE-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.90
Rot. Bonds5

About 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine

1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine (PubChem CID 91905082) has the molecular formula C16H21FN4O3S and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine
PubChem CID91905082
Molecular FormulaC16H21FN4O3S
Molecular Weight368.43 g/mol
Exact Mass368.13
IUPAC Name1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine
SMILESCOCc1nncn1C1CCN(S(=O)(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C16H21FN4O3S/c1-12-3-4-13(17)9-15(12)25(22,23)20-7-5-14(6-8-20)21-11-18-19-16(21)10-24-2/h3-4,9,11,14H,5-8,10H2,1-2H3
InChIKeyUWGQVKYUGBZEIE-UHFFFAOYSA-N
XLogP1.90
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluorophenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine
CID 91905089
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 80672227
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978245
4-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]morpholine
CID 46390373
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 131919037
1-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977686
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
1-(4-chlorophenyl)sulfonyl-4-(3-ethyl-1,2,4-triazol-4-yl)piperidine
CID 91914700
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(oxolan-3-yl)piperazine
CID 71907976

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine (CID 91905082) is 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine is COCc1nncn1C1CCN(S(=O)(=O)c2cc(F)ccc2C)CC1.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine?
The InChIKey is UWGQVKYUGBZEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3S/c1-12-3-4-13(17)9-15(12)25(22,23)20-7-5-14(6-8-20)21-11-18-19-16(21)10-24-2/h3-4,9,11,14H,5-8,10H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine?
1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine has a molecular weight of 368.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)sulfonyl-4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidine is sourced from PubChem (CID 91905082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).