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

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

(2S,4S)-N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670716) has the molecular formula C32H33N3O9S and a molecular weight of 635.70 g/mol. Its IUPAC name is (2S,4S)-N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name	(2S,4S)-N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID	6670716
Molecular Formula	C32H33N3O9S
Molecular Weight	635.70 g/mol
Exact Mass	635.19
IUPAC Name	(2S,4S)-N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILES	COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3coc4ccccc4c3=O)C=C(C(=O)Nc3ccccc3N)O2)cc1
InChI	InChI=1S/C32H33N3O9S/c1-41-22-10-12-23(13-11-22)45(39,40)35(14-16-36)15-17-42-30-19-21(25-20-43-28-9-5-2-6-24(28)31(25)37)18-29(44-30)32(38)34-27-8-4-3-7-26(27)33/h2-13,18,20-21,30,36H,14-17,19,33H2,1H3,(H,34,38)/t21-,30+/m1/s1
InChIKey	ISUMKPBFHVPNCX-DFXYEROKSA-N
XLogP	3.44
TPSA	170.63 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670716) is (2S,4S)-N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

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

The canonical SMILES for (2S,4S)-N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3coc4ccccc4c3=O)C=C(C(=O)Nc3ccccc3N)O2)cc1.

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

The InChIKey is ISUMKPBFHVPNCX-DFXYEROKSA-N. The full InChI is InChI=1S/C32H33N3O9S/c1-41-22-10-12-23(13-11-22)45(39,40)35(14-16-36)15-17-42-30-19-21(25-20-43-28-9-5-2-6-24(28)31(25)37)18-29(44-30)32(38)34-27-8-4-3-7-26(27)33/h2-13,18,20-21,30,36H,14-17,19,33H2,1H3,(H,34,38)/t21-,30+/m1/s1.

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

(2S,4S)-N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 635.70 g/mol, XLogP of 3.44, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).