(3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide

C23H27N3O6S — CID 93053149

About (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide

(3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 93053149) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 93053149
• Molecular Formula: C23H27N3O6S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.16
• IUPAC Name: (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)cc1
• InChI: InChI=1S/C23H27N3O6S/c1-15-10-19-20(32-14-22(27)25-19)11-21(15)33(29,30)26-9-3-4-17(13-26)23(28)24-12-16-5-7-18(31-2)8-6-16/h5-8,10-11,17H,3-4,9,12-14H2,1-2H3,(H,24,28)(H,25,27)/t17-/m0/s1
• InChIKey: NUGDYRYNMATCRN-KRWDZBQOSA-N
• XLogP: 2.05
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 93053149) is (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)cc1.

What is the InChIKey of (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?

The InChIKey is NUGDYRYNMATCRN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-15-10-19-20(32-14-22(27)25-19)11-21(15)33(29,30)26-9-3-4-17(13-26)23(28)24-12-16-5-7-18(31-2)8-6-16/h5-8,10-11,17H,3-4,9,12-14H2,1-2H3,(H,24,28)(H,25,27)/t17-/m0/s1.

What are the key properties of (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?

(3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).