(3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide

C25H31N3O5S — CID 99734537

About (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide

(3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 99734537) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
• PubChem CID: 99734537
• Molecular Formula: C25H31N3O5S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.20
• IUPAC Name: (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
• SMILES: CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cc(C)ccc4C)C3)c(C)cc2NC1=O
• InChI: InChI=1S/C25H31N3O5S/c1-5-21-25(30)27-20-12-17(4)23(13-22(20)33-21)34(31,32)28-10-6-7-18(14-28)24(29)26-19-11-15(2)8-9-16(19)3/h8-9,11-13,18,21H,5-7,10,14H2,1-4H3,(H,26,29)(H,27,30)/t18-,21+/m1/s1
• InChIKey: BRWUNXQVCFCGNK-NQIIRXRSSA-N
• XLogP: 3.76
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (CID 99734537) is (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cc(C)ccc4C)C3)c(C)cc2NC1=O.

What is the InChIKey of (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

The InChIKey is BRWUNXQVCFCGNK-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-5-21-25(30)27-20-12-17(4)23(13-22(20)33-21)34(31,32)28-10-6-7-18(14-28)24(29)26-19-11-15(2)8-9-16(19)3/h8-9,11-13,18,21H,5-7,10,14H2,1-4H3,(H,26,29)(H,27,30)/t18-,21+/m1/s1.

What are the key properties of (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

(3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 99734537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).