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

C29H33N3O5S — CID 133189243

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

4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133189243) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133189243
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccc(CN4CCCC4)c3)Oc3cc(C)ccc32)cc1
• InChI: InChI=1S/C29H33N3O5S/c1-21-8-13-26-27(16-21)37-28(20-32(26)38(34,35)25-11-9-24(36-2)10-12-25)29(33)30-18-22-6-5-7-23(17-22)19-31-14-3-4-15-31/h5-13,16-17,28H,3-4,14-15,18-20H2,1-2H3,(H,30,33)
• InChIKey: UIJZQMAKQFVFRY-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.87
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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133189243) is 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccc(CN4CCCC4)c3)Oc3cc(C)ccc32)cc1.

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

The InChIKey is UIJZQMAKQFVFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-21-8-13-26-27(16-21)37-28(20-32(26)38(34,35)25-11-9-24(36-2)10-12-25)29(33)30-18-22-6-5-7-23(17-22)19-31-14-3-4-15-31/h5-13,16-17,28H,3-4,14-15,18-20H2,1-2H3,(H,30,33).

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

4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 3.87, 8 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133189243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).