N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

C27H31N3O7S2 — CID 4124086

About N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide

N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 4124086) has the molecular formula C27H31N3O7S2 and a molecular weight of 573.69 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 4124086
• Molecular Formula: C27H31N3O7S2
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.16
• IUPAC Name: N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCOC2CC(c3ccsc3)C=C(C(=O)Nc3ccccc3N)O2)cc1
• InChI: InChI=1S/C27H31N3O7S2/c1-35-21-6-8-22(9-7-21)39(33,34)30(11-13-31)12-14-36-26-17-20(19-10-15-38-18-19)16-25(37-26)27(32)29-24-5-3-2-4-23(24)28/h2-10,15-16,18,20,26,31H,11-14,17,28H2,1H3,(H,29,32)
• InChIKey: MDDCEHXOEACMLK-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 140.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 4124086) is N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCOC2CC(c3ccsc3)C=C(C(=O)Nc3ccccc3N)O2)cc1.

What is the InChIKey of N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is MDDCEHXOEACMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7S2/c1-35-21-6-8-22(9-7-21)39(33,34)30(11-13-31)12-14-36-26-17-20(19-10-15-38-18-19)16-25(37-26)27(32)29-24-5-3-2-4-23(24)28/h2-10,15-16,18,20,26,31H,11-14,17,28H2,1H3,(H,29,32).

What are the key properties of N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide?

N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 4124086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).