(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

C21H27ClN4O4S2 — CID 135860127

About (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135860127) has the molecular formula C21H27ClN4O4S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 135860127
• Molecular Formula: C21H27ClN4O4S2
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.12
• IUPAC Name: (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1
• InChI: InChI=1S/C21H27ClN4O4S2/c1-3-7-15-12-19(27)25-21(23-15)31-14(2)20(28)24-18-13-16(8-9-17(18)22)32(29,30)26-10-5-4-6-11-26/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,28)(H,23,25,27)/t14-/m1/s1
• InChIKey: MHQAYVZPSZIRFT-CQSZACIVSA-N
• XLogP: 3.67
• TPSA: 112.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?

The IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 135860127) is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?

The canonical SMILES for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1.

What is the InChIKey of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?

The InChIKey is MHQAYVZPSZIRFT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27ClN4O4S2/c1-3-7-15-12-19(27)25-21(23-15)31-14(2)20(28)24-18-13-16(8-9-17(18)22)32(29,30)26-10-5-4-6-11-26/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,28)(H,23,25,27)/t14-/m1/s1.

What are the key properties of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 499.06 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135860127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).