N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine

C17H21ClN4O3S — CID 171336303

IUPACN-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(Nc2cc(C)ncn2)CC1
InChIInChI=1S/C17H21ClN4O3S/c1-12-9-17(20-11-19-12)21-14-5-7-22(8-6-14)26(23,24)16-10-13(18)3-4-15(16)25-2/h3-4,9-11,14H,5-8H2,1-2H3,(H,19,20,21)
InChIKeyNNLJLEOQTAUEKS-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.71
Rot. Bonds5

About N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine

N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine (PubChem CID 171336303) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine
PubChem CID171336303
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC NameN-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(Nc2cc(C)ncn2)CC1
InChIInChI=1S/C17H21ClN4O3S/c1-12-9-17(20-11-19-12)21-14-5-7-22(8-6-14)26(23,24)16-10-13(18)3-4-15(16)25-2/h3-4,9-11,14H,5-8H2,1-2H3,(H,19,20,21)
InChIKeyNNLJLEOQTAUEKS-UHFFFAOYSA-N
XLogP2.71
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine?
The IUPAC name of N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine (CID 171336303) is N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine is COc1ccc(Cl)cc1S(=O)(=O)N1CCC(Nc2cc(C)ncn2)CC1.
What is the InChIKey of N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine?
The InChIKey is NNLJLEOQTAUEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-12-9-17(20-11-19-12)21-14-5-7-22(8-6-14)26(23,24)16-10-13(18)3-4-15(16)25-2/h3-4,9-11,14H,5-8H2,1-2H3,(H,19,20,21).
What are the key properties of N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine?
N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine has a molecular weight of 396.90 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 171336303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).