(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C30H35N3O5S — CID 125072952

About (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125072952) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125072952
• Molecular Formula: C30H35N3O5S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.23
• IUPAC Name: (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-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)Oc3cc(C)ccc32)cc1
• InChI: InChI=1S/C30H35N3O5S/c1-22-10-15-27-28(18-22)38-29(21-33(27)39(35,36)26-13-11-25(37-2)12-14-26)30(34)31-19-23-8-4-5-9-24(23)20-32-16-6-3-7-17-32/h4-5,8-15,18,29H,3,6-7,16-17,19-21H2,1-2H3,(H,31,34)/t29-/m1/s1
• InChIKey: GJAOOZUHZXWTFB-GDLZYMKVSA-N
• XLogP: 4.26
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125072952) is (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-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)Oc3cc(C)ccc32)cc1.

What is the InChIKey of (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is GJAOOZUHZXWTFB-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-22-10-15-27-28(18-22)38-29(21-33(27)39(35,36)26-13-11-25(37-2)12-14-26)30(34)31-19-23-8-4-5-9-24(23)20-32-16-6-3-7-17-32/h4-5,8-15,18,29H,3,6-7,16-17,19-21H2,1-2H3,(H,31,34)/t29-/m1/s1.

What are the key properties of (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 549.69 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125072952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).