1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole

C20H22ClFN4O3S — CID 112788491

IUPAC1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3nnn(OCc4c(F)cccc4Cl)c3c2)C1
InChIInChI=1S/C20H22ClFN4O3S/c1-13-8-14(2)11-25(10-13)30(27,28)15-6-7-19-20(9-15)26(24-23-19)29-12-16-17(21)4-3-5-18(16)22/h3-7,9,13-14H,8,10-12H2,1-2H3
InChIKeyMOJCNEIQQRVIMT-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.52
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole

1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole (PubChem CID 112788491) has the molecular formula C20H22ClFN4O3S and a molecular weight of 452.94 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
PubChem CID112788491
Molecular FormulaC20H22ClFN4O3S
Molecular Weight452.94 g/mol
Exact Mass452.11
IUPAC Name1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3nnn(OCc4c(F)cccc4Cl)c3c2)C1
InChIInChI=1S/C20H22ClFN4O3S/c1-13-8-14(2)11-25(10-13)30(27,28)15-6-7-19-20(9-15)26(24-23-19)29-12-16-17(21)4-3-5-18(16)22/h3-7,9,13-14H,8,10-12H2,1-2H3
InChIKeyMOJCNEIQQRVIMT-UHFFFAOYSA-N
XLogP3.52
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-[(2-methylphenyl)methoxy]benzotriazole
CID 7714335
1-[(4-bromophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole
CID 112788487
2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxy-N-propan-2-ylacetamide
CID 7714314
N-[(2R)-butan-2-yl]-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714319
1-[(4-fluorophenyl)methoxy]-6-piperidin-1-ylsulfonylbenzotriazole
CID 7671415
N,N-diethyl-2-[6-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714359
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
N-cyclopropyl-2-[6-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzotriazol-1-yl]oxyacetamide
CID 7714347
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
(3S,5S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 27244442
4-[[6-(3-methylpiperidin-1-yl)sulfonylbenzotriazol-1-yl]oxymethyl]-2-thiophen-2-yl-1,3-oxazole
CID 42989198
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole (CID 112788491) is 1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole is CC1CC(C)CN(S(=O)(=O)c2ccc3nnn(OCc4c(F)cccc4Cl)c3c2)C1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole?
The InChIKey is MOJCNEIQQRVIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3S/c1-13-8-14(2)11-25(10-13)30(27,28)15-6-7-19-20(9-15)26(24-23-19)29-12-16-17(21)4-3-5-18(16)22/h3-7,9,13-14H,8,10-12H2,1-2H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole?
1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole has a molecular weight of 452.94 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methoxy]-6-(3,5-dimethylpiperidin-1-yl)sulfonylbenzotriazole is sourced from PubChem (CID 112788491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).