(3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide

C20H26N4O6S — CID 39035939

About (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide

(3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 39035939) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 39035939
• Molecular Formula: C20H26N4O6S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.16
• IUPAC Name: (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: COc1ccccc1CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1
• InChI: InChI=1S/C20H26N4O6S/c1-13-17(19(26)23-20(27)22-13)31(28,29)24-11-5-7-15(12-24)18(25)21-10-9-14-6-3-4-8-16(14)30-2/h3-4,6,8,15H,5,7,9-12H2,1-2H3,(H,21,25)(H2,22,23,26,27)/t15-/m0/s1
• InChIKey: RQJPCJPFFFPQLT-HNNXBMFYSA-N
• XLogP: 0.14
• TPSA: 141.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide (CID 39035939) is (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide is COc1ccccc1CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1.

What is the InChIKey of (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?

The InChIKey is RQJPCJPFFFPQLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-13-17(19(26)23-20(27)22-13)31(28,29)24-11-5-7-15(12-24)18(25)21-10-9-14-6-3-4-8-16(14)30-2/h3-4,6,8,15H,5,7,9-12H2,1-2H3,(H,21,25)(H2,22,23,26,27)/t15-/m0/s1.

What are the key properties of (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?

(3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 39035939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).