(5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone

C16H19ClN4O4S — CID 71809061

IUPAC(5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(S(=O)(=O)c2nncn2C)CC1
InChIInChI=1S/C16H19ClN4O4S/c1-20-10-18-19-16(20)26(23,24)12-5-7-21(8-6-12)15(22)13-9-11(17)3-4-14(13)25-2/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyNRJALKMHAFZBQU-UHFFFAOYSA-N
MW398.87 g/mol
LogP1.56
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone (PubChem CID 71809061) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
PubChem CID71809061
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Name(5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(S(=O)(=O)c2nncn2C)CC1
InChIInChI=1S/C16H19ClN4O4S/c1-20-10-18-19-16(20)26(23,24)12-5-7-21(8-6-12)15(22)13-9-11(17)3-4-14(13)25-2/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyNRJALKMHAFZBQU-UHFFFAOYSA-N
XLogP1.56
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone (CID 71809061) is (5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCC(S(=O)(=O)c2nncn2C)CC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
The InChIKey is NRJALKMHAFZBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4S/c1-20-10-18-19-16(20)26(23,24)12-5-7-21(8-6-12)15(22)13-9-11(17)3-4-14(13)25-2/h3-4,9-10,12H,5-8H2,1-2H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone has a molecular weight of 398.87 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone is sourced from PubChem (CID 71809061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).