5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine

C17H21ClN4O3S — CID 53490695

IUPAC5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCCC(C)C2)nc1N
InChIInChI=1S/C17H21ClN4O3S/c1-11-4-3-7-22(10-11)17-20-9-15(16(19)21-17)26(23,24)14-8-12(18)5-6-13(14)25-2/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,19,20,21)
InChIKeyGKXKSOFVSFRFNG-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.79
Rot. Bonds4

About 5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine

5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine (PubChem CID 53490695) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
PubChem CID53490695
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCCC(C)C2)nc1N
InChIInChI=1S/C17H21ClN4O3S/c1-11-4-3-7-22(10-11)17-20-9-15(16(19)21-17)26(23,24)14-8-12(18)5-6-13(14)25-2/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,19,20,21)
InChIKeyGKXKSOFVSFRFNG-UHFFFAOYSA-N
XLogP2.79
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine?
The IUPAC name of 5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine (CID 53490695) is 5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine is COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCCC(C)C2)nc1N.
What is the InChIKey of 5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine?
The InChIKey is GKXKSOFVSFRFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-11-4-3-7-22(10-11)17-20-9-15(16(19)21-17)26(23,24)14-8-12(18)5-6-13(14)25-2/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,19,20,21).
What are the key properties of 5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine?
5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine has a molecular weight of 396.90 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxyphenyl)sulfonyl-2-(3-methylpiperidin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 53490695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).