(2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H31N3O5S — CID 125070879

About (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125070879) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125070879
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1ccc(CN3CCOCC3)cc1)O2
• InChI: InChI=1S/C28H31N3O5S/c1-21-7-12-26-25(17-21)31(37(33,34)24-5-3-2-4-6-24)20-27(36-26)28(32)29-18-22-8-10-23(11-9-22)19-30-13-15-35-16-14-30/h2-12,17,27H,13-16,18-20H2,1H3,(H,29,32)/t27-/m1/s1
• InChIKey: DDHWUQYFDHKJQS-HHHXNRCGSA-N
• XLogP: 3.10
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125070879) is (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1ccc(CN3CCOCC3)cc1)O2.

What is the InChIKey of (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is DDHWUQYFDHKJQS-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-21-7-12-26-25(17-21)31(37(33,34)24-5-3-2-4-6-24)20-27(36-26)28(32)29-18-22-8-10-23(11-9-22)19-30-13-15-35-16-14-30/h2-12,17,27H,13-16,18-20H2,1H3,(H,29,32)/t27-/m1/s1.

What are the key properties of (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(benzenesulfonyl)-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125070879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).