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

C17H22ClN5O3S — CID 53490574

IUPAC5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCN1CCN(c2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N)n2)CC1
InChIInChI=1S/C17H22ClN5O3S/c1-3-22-6-8-23(9-7-22)17-20-11-15(16(19)21-17)27(24,25)12-4-5-14(26-2)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H2,19,20,21)
InChIKeyKEZIEYDSUARWIE-UHFFFAOYSA-N
MW411.92 g/mol
LogP1.70
Rot. Bonds5

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

5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 53490574) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is 5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID53490574
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC Name5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCN1CCN(c2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N)n2)CC1
InChIInChI=1S/C17H22ClN5O3S/c1-3-22-6-8-23(9-7-22)17-20-11-15(16(19)21-17)27(24,25)12-4-5-14(26-2)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H2,19,20,21)
InChIKeyKEZIEYDSUARWIE-UHFFFAOYSA-N
XLogP1.70
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine (CID 53490574) is 5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine is CCN1CCN(c2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N)n2)CC1.
What is the InChIKey of 5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is KEZIEYDSUARWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3S/c1-3-22-6-8-23(9-7-22)17-20-11-15(16(19)21-17)27(24,25)12-4-5-14(26-2)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H2,19,20,21).
What are the key properties of 5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine?
5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 411.92 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 53490574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).