N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid

C24H31ClN2O7S — CID 90745857

About N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid

N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid (PubChem CID 90745857) has the molecular formula C24H31ClN2O7S and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid.

Molecular Properties

• Compound Name: N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid
• PubChem CID: 90745857
• Molecular Formula: C24H31ClN2O7S
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid
• SMILES: CCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2.O=C(O)C(=O)O
• InChI: InChI=1S/C22H29ClN2O3S.C2H2O4/c1-3-12-24(13-4-2)14-11-18-5-10-22-21(17-18)25(15-16-28-22)29(26,27)20-8-6-19(23)7-9-20;3-1(4)2(5)6/h5-10,17H,3-4,11-16H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: QXJNXHHYWMWUJI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid?

The IUPAC name of N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid (CID 90745857) is N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid.

What is the SMILES notation for N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid?

The canonical SMILES for N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid is CCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2.O=C(O)C(=O)O.

What is the InChIKey of N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid?

The InChIKey is QXJNXHHYWMWUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3S.C2H2O4/c1-3-12-24(13-4-2)14-11-18-5-10-22-21(17-18)25(15-16-28-22)29(26,27)20-8-6-19(23)7-9-20;3-1(4)2(5)6/h5-10,17H,3-4,11-16H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid?

N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid has a molecular weight of 527.04 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid is sourced from PubChem (CID 90745857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).