N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide

C18H22FN5O3S — CID 21070418

IUPACN-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide
SMILESCCS(=O)(=O)N(c1ncc(C(=O)c2ccccc2F)c(N)n1)C1CCNCC1
InChIInChI=1S/C18H22FN5O3S/c1-2-28(26,27)24(12-7-9-21-10-8-12)18-22-11-14(17(20)23-18)16(25)13-5-3-4-6-15(13)19/h3-6,11-12,21H,2,7-10H2,1H3,(H2,20,22,23)
InChIKeyAIEVSZUYQQOSLJ-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.34
Rot. Bonds6

About N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide

N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide (PubChem CID 21070418) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide
PubChem CID21070418
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC NameN-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide
SMILESCCS(=O)(=O)N(c1ncc(C(=O)c2ccccc2F)c(N)n1)C1CCNCC1
InChIInChI=1S/C18H22FN5O3S/c1-2-28(26,27)24(12-7-9-21-10-8-12)18-22-11-14(17(20)23-18)16(25)13-5-3-4-6-15(13)19/h3-6,11-12,21H,2,7-10H2,1H3,(H2,20,22,23)
InChIKeyAIEVSZUYQQOSLJ-UHFFFAOYSA-N
XLogP1.34
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.34
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-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide?
The IUPAC name of N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide (CID 21070418) is N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide.
What is the SMILES notation for N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide?
The canonical SMILES for N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide is CCS(=O)(=O)N(c1ncc(C(=O)c2ccccc2F)c(N)n1)C1CCNCC1.
What is the InChIKey of N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide?
The InChIKey is AIEVSZUYQQOSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-2-28(26,27)24(12-7-9-21-10-8-12)18-22-11-14(17(20)23-18)16(25)13-5-3-4-6-15(13)19/h3-6,11-12,21H,2,7-10H2,1H3,(H2,20,22,23).
What are the key properties of N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide?
N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide has a molecular weight of 407.47 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]-N-piperidin-4-ylethanesulfonamide is sourced from PubChem (CID 21070418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).