(2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H35N3O6S — CID 125049222

About (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125049222) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125049222
• Molecular Formula: C31H35N3O6S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.22
• IUPAC Name: (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C
• InChI: InChI=1S/C31H35N3O6S/c1-22-19-25(14-15-27(22)39-2)41(37,38)33-18-8-11-24(20-33)31(36)34-21-29(40-28-13-7-6-12-26(28)34)30(35)32-17-16-23-9-4-3-5-10-23/h3-7,9-10,12-15,19,24,29H,8,11,16-18,20-21H2,1-2H3,(H,32,35)/t24-,29-/m1/s1
• InChIKey: NONFTZMNYGTMBL-FUFSCUOVSA-N
• XLogP: 3.56
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125049222) is (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C.

What is the InChIKey of (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is NONFTZMNYGTMBL-FUFSCUOVSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-22-19-25(14-15-27(22)39-2)41(37,38)33-18-8-11-24(20-33)31(36)34-21-29(40-28-13-7-6-12-26(28)34)30(35)32-17-16-23-9-4-3-5-10-23/h3-7,9-10,12-15,19,24,29H,8,11,16-18,20-21H2,1-2H3,(H,32,35)/t24-,29-/m1/s1.

What are the key properties of (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 577.70 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125049222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).