1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole

C19H18ClF3N4O2S — CID 1469585

IUPAC1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole
SMILESCc1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1Cl
InChIInChI=1S/C19H18ClF3N4O2S/c1-12-2-4-15(11-16(12)20)30(28,29)26-8-6-14(7-9-26)27-18-5-3-13(19(21,22)23)10-17(18)24-25-27/h2-5,10-11,14H,6-9H2,1H3
InChIKeyCDMUQFBYQIZLEP-UHFFFAOYSA-N
MW458.89 g/mol
LogP4.44
Rot. Bonds3

About 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole

1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole (PubChem CID 1469585) has the molecular formula C19H18ClF3N4O2S and a molecular weight of 458.89 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole
PubChem CID1469585
Molecular FormulaC19H18ClF3N4O2S
Molecular Weight458.89 g/mol
Exact Mass458.08
IUPAC Name1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole
SMILESCc1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1Cl
InChIInChI=1S/C19H18ClF3N4O2S/c1-12-2-4-15(11-16(12)20)30(28,29)26-8-6-14(7-9-26)27-18-5-3-13(19(21,22)23)10-17(18)24-25-27/h2-5,10-11,14H,6-9H2,1H3
InChIKeyCDMUQFBYQIZLEP-UHFFFAOYSA-N
XLogP4.44
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The IUPAC name of 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole (CID 1469585) is 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The canonical SMILES for 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole is Cc1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1Cl.
What is the InChIKey of 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The InChIKey is CDMUQFBYQIZLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O2S/c1-12-2-4-15(11-16(12)20)30(28,29)26-8-6-14(7-9-26)27-18-5-3-13(19(21,22)23)10-17(18)24-25-27/h2-5,10-11,14H,6-9H2,1H3.
What are the key properties of 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole has a molecular weight of 458.89 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 1469585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).