(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide

C25H27ClN4O5S — CID 137168988

About (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide

(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide (PubChem CID 137168988) has the molecular formula C25H27ClN4O5S and a molecular weight of 531.03 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide
• PubChem CID: 137168988
• Molecular Formula: C25H27ClN4O5S
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.14
• IUPAC Name: (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide
• SMILES: CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)C1
• InChI: InChI=1S/C25H27ClN4O5S/c1-3-35-21-10-9-19(26)14-22(21)36(33,34)30-11-5-7-18(15-30)25(32)28-20-8-4-6-17(13-20)24-27-16(2)12-23(31)29-24/h4,6,8-10,12-14,18H,3,5,7,11,15H2,1-2H3,(H,28,32)(H,27,29,31)/t18-/m0/s1
• InChIKey: JAFZZSXTORVJAM-SFHVURJKSA-N
• XLogP: 3.84
• TPSA: 121.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide (CID 137168988) is (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)C1.

What is the InChIKey of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide?

The InChIKey is JAFZZSXTORVJAM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27ClN4O5S/c1-3-35-21-10-9-19(26)14-22(21)36(33,34)30-11-5-7-18(15-30)25(32)28-20-8-4-6-17(13-20)24-27-16(2)12-23(31)29-24/h4,6,8-10,12-14,18H,3,5,7,11,15H2,1-2H3,(H,28,32)(H,27,29,31)/t18-/m0/s1.

What are the key properties of (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide?

(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 531.03 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 137168988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).