4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H32N2O6S — CID 133161491

About 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133161491) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133161491
• Molecular Formula: C29H32N2O6S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.20
• IUPAC Name: 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CC(C(=O)NCC3(c4ccccc4)CCOCC3)Oc3cc(C)ccc32)cc1
• InChI: InChI=1S/C29H32N2O6S/c1-21-8-13-25-26(18-21)37-27(19-31(25)38(33,34)24-11-9-23(35-2)10-12-24)28(32)30-20-29(14-16-36-17-15-29)22-6-4-3-5-7-22/h3-13,18,27H,14-17,19-20H2,1-2H3,(H,30,32)
• InChIKey: NWQRFPUBGXNGIX-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133161491) is 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NCC3(c4ccccc4)CCOCC3)Oc3cc(C)ccc32)cc1.

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

The InChIKey is NWQRFPUBGXNGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-21-8-13-25-26(18-21)37-27(19-31(25)38(33,34)24-11-9-23(35-2)10-12-24)28(32)30-20-29(14-16-36-17-15-29)22-6-4-3-5-7-22/h3-13,18,27H,14-17,19-20H2,1-2H3,(H,30,32).

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

4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133161491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).