(2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C30H32ClN3O6S — CID 125050247

About (2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125050247) has the molecular formula C30H32ClN3O6S and a molecular weight of 598.12 g/mol. Its IUPAC name is (2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125050247
• Molecular Formula: C30H32ClN3O6S
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.17
• IUPAC Name: (2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)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)cc1Cl
• InChI: InChI=1S/C30H32ClN3O6S/c1-39-26-14-13-23(18-24(26)31)41(37,38)33-17-7-10-22(19-33)30(36)34-20-28(40-27-12-6-5-11-25(27)34)29(35)32-16-15-21-8-3-2-4-9-21/h2-6,8-9,11-14,18,22,28H,7,10,15-17,19-20H2,1H3,(H,32,35)/t22-,28+/m0/s1
• InChIKey: SVTVZBAGSFGPMV-RBISFHTESA-N
• XLogP: 3.90
• 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	598.12
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125050247) is (2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)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)cc1Cl.

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

The InChIKey is SVTVZBAGSFGPMV-RBISFHTESA-N. The full InChI is InChI=1S/C30H32ClN3O6S/c1-39-26-14-13-23(18-24(26)31)41(37,38)33-17-7-10-22(19-33)30(36)34-20-28(40-27-12-6-5-11-25(27)34)29(35)32-16-15-21-8-3-2-4-9-21/h2-6,8-9,11-14,18,22,28H,7,10,15-17,19-20H2,1H3,(H,32,35)/t22-,28+/m0/s1.

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

(2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 598.12 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125050247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).