N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide

C17H20ClN5O3S — CID 21070449

IUPACN-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1)C1CCNCC1
InChIInChI=1S/C17H20ClN5O3S/c1-27(25,26)23(13-6-8-20-9-7-13)17-21-10-14(16(19)22-17)15(24)11-2-4-12(18)5-3-11/h2-5,10,13,20H,6-9H2,1H3,(H2,19,21,22)
InChIKeyZGLMCDJLVCYZLE-UHFFFAOYSA-N
MW409.90 g/mol
LogP1.46
Rot. Bonds5

About N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide

N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 21070449) has the molecular formula C17H20ClN5O3S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID21070449
Molecular FormulaC17H20ClN5O3S
Molecular Weight409.90 g/mol
Exact Mass409.10
IUPAC NameN-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1)C1CCNCC1
InChIInChI=1S/C17H20ClN5O3S/c1-27(25,26)23(13-6-8-20-9-7-13)17-21-10-14(16(19)22-17)15(24)11-2-4-12(18)5-3-11/h2-5,10,13,20H,6-9H2,1H3,(H2,19,21,22)
InChIKeyZGLMCDJLVCYZLE-UHFFFAOYSA-N
XLogP1.46
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide (CID 21070449) is N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide is CS(=O)(=O)N(c1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1)C1CCNCC1.
What is the InChIKey of N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is ZGLMCDJLVCYZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3S/c1-27(25,26)23(13-6-8-20-9-7-13)17-21-10-14(16(19)22-17)15(24)11-2-4-12(18)5-3-11/h2-5,10,13,20H,6-9H2,1H3,(H2,19,21,22).
What are the key properties of N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide?
N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 409.90 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(4-chlorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 21070449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).