8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane

C16H19ClN4O2S — CID 121178396

IUPAC8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2C3CCC2CC(n2nccn2)C3)cc1Cl
InChIInChI=1S/C16H19ClN4O2S/c1-11-2-5-15(10-16(11)17)24(22,23)20-12-3-4-13(20)9-14(8-12)21-18-6-7-19-21/h2,5-7,10,12-14H,3-4,8-9H2,1H3
InChIKeyNZQJZPIDKCBNSU-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.80
Rot. Bonds3

About 8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane

8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 121178396) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
PubChem CID121178396
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2C3CCC2CC(n2nccn2)C3)cc1Cl
InChIInChI=1S/C16H19ClN4O2S/c1-11-2-5-15(10-16(11)17)24(22,23)20-12-3-4-13(20)9-14(8-12)21-18-6-7-19-21/h2,5-7,10,12-14H,3-4,8-9H2,1H3
InChIKeyNZQJZPIDKCBNSU-UHFFFAOYSA-N
XLogP2.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 121178380
8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
CID 154884108
8-(3-chloro-4-methylphenyl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186748
2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121178856
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
8-naphthalen-1-ylsulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 119101733
4-(benzenesulfonyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine
CID 90589474
8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61236109
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235169
N-[1-(3-chloro-4-methylphenyl)sulfonylazetidin-3-yl]pyrimidin-2-amine
CID 121187637
2-(3-chloro-4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 110646847
1-(3-chloro-4-methylphenyl)sulfonyl-4-cyclopropylidenepiperidine
CID 121187216

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane (CID 121178396) is 8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane is Cc1ccc(S(=O)(=O)N2C3CCC2CC(n2nccn2)C3)cc1Cl.
What is the InChIKey of 8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is NZQJZPIDKCBNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-11-2-5-15(10-16(11)17)24(22,23)20-12-3-4-13(20)9-14(8-12)21-18-6-7-19-21/h2,5-7,10,12-14H,3-4,8-9H2,1H3.
What are the key properties of 8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane?
8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 366.87 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 121178396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).