butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine

C28H34N2O7S — CID 21108209

About butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine

butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine (PubChem CID 21108209) has the molecular formula C28H34N2O7S and a molecular weight of 542.65 g/mol. Its IUPAC name is butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine
• PubChem CID: 21108209
• Molecular Formula: C28H34N2O7S
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.21
• IUPAC Name: butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine
• SMILES: CCCNCCCc1ccc2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)CCO2.O=C(O)CCC(=O)O
• InChI: InChI=1S/C24H28N2O3S.C4H6O4/c1-2-13-25-14-5-6-19-9-12-24-23(17-19)26(15-16-29-24)30(27,28)22-11-10-20-7-3-4-8-21(20)18-22;5-3(6)1-2-4(7)8/h3-4,7-12,17-18,25H,2,5-6,13-16H2,1H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: HNKLYMFADPDOSS-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine?

The IUPAC name of butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine (CID 21108209) is butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine.

What is the SMILES notation for butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine?

The canonical SMILES for butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine is CCCNCCCc1ccc2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)CCO2.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine?

The InChIKey is HNKLYMFADPDOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S.C4H6O4/c1-2-13-25-14-5-6-19-9-12-24-23(17-19)26(15-16-29-24)30(27,28)22-11-10-20-7-3-4-8-21(20)18-22;5-3(6)1-2-4(7)8/h3-4,7-12,17-18,25H,2,5-6,13-16H2,1H3;1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine?

butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine has a molecular weight of 542.65 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;3-(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 21108209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).