(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C33H41N3O5S — CID 125073111

About (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125073111) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125073111
• Molecular Formula: C33H41N3O5S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.28
• IUPAC Name: (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3CN3CCCCC3)Oc3ccc(C(C)(C)C)cc32)cc1
• InChI: InChI=1S/C33H41N3O5S/c1-33(2,3)26-12-17-30-29(20-26)36(42(38,39)28-15-13-27(40-4)14-16-28)23-31(41-30)32(37)34-21-24-10-6-7-11-25(24)22-35-18-8-5-9-19-35/h6-7,10-17,20,31H,5,8-9,18-19,21-23H2,1-4H3,(H,34,37)/t31-/m1/s1
• InChIKey: JHJDYULVPKIXFK-WJOKGBTCSA-N
• XLogP: 5.25
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125073111) is (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3CN3CCCCC3)Oc3ccc(C(C)(C)C)cc32)cc1.

What is the InChIKey of (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is JHJDYULVPKIXFK-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-33(2,3)26-12-17-30-29(20-26)36(42(38,39)28-15-13-27(40-4)14-16-28)23-31(41-30)32(37)34-21-24-10-6-7-11-25(24)22-35-18-8-5-9-19-35/h6-7,10-17,20,31H,5,8-9,18-19,21-23H2,1-4H3,(H,34,37)/t31-/m1/s1.

What are the key properties of (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 591.77 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125073111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).