(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C41H36ClN3O11S — CID 6670713

IUPAC(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3coc4ccccc4c3=O)C=C(C(=O)Nc3ccc(N4C(=O)c5ccc(Cl)cc5C4=O)c(C)c3)O2)cc1
InChIInChI=1S/C41H36ClN3O11S/c1-24-19-27(8-14-34(24)45-40(49)30-13-7-26(42)22-32(30)41(45)50)43-39(48)36-20-25(33-23-55-35-6-4-3-5-31(35)38(33)47)21-37(56-36)54-18-16-44(15-17-46)57(51,52)29-11-9-28(53-2)10-12-29/h3-14,19-20,22-23,25,37,46H,15-18,21H2,1-2H3,(H,43,48)/t25-,37+/m1/s1
InChIKeyGPPQCNIJAYYVQN-WRAWZCCESA-N
MW814.27 g/mol
LogP5.62
Rot. Bonds13

About (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670713) has the molecular formula C41H36ClN3O11S and a molecular weight of 814.27 g/mol. Its IUPAC name is (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-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-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670713
Molecular FormulaC41H36ClN3O11S
Molecular Weight814.27 g/mol
Exact Mass813.18
IUPAC Name(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3coc4ccccc4c3=O)C=C(C(=O)Nc3ccc(N4C(=O)c5ccc(Cl)cc5C4=O)c(C)c3)O2)cc1
InChIInChI=1S/C41H36ClN3O11S/c1-24-19-27(8-14-34(24)45-40(49)30-13-7-26(42)22-32(30)41(45)50)43-39(48)36-20-25(33-23-55-35-6-4-3-5-31(35)38(33)47)21-37(56-36)54-18-16-44(15-17-46)57(51,52)29-11-9-28(53-2)10-12-29/h3-14,19-20,22-23,25,37,46H,15-18,21H2,1-2H3,(H,43,48)/t25-,37+/m1/s1
InChIKeyGPPQCNIJAYYVQN-WRAWZCCESA-N
XLogP5.62
TPSA181.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.27
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-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-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670713) is (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-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-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-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-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-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)Nc3ccc(N4C(=O)c5ccc(Cl)cc5C4=O)c(C)c3)O2)cc1.
What is the InChIKey of (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is GPPQCNIJAYYVQN-WRAWZCCESA-N. The full InChI is InChI=1S/C41H36ClN3O11S/c1-24-19-27(8-14-34(24)45-40(49)30-13-7-26(42)22-32(30)41(45)50)43-39(48)36-20-25(33-23-55-35-6-4-3-5-31(35)38(33)47)21-37(56-36)54-18-16-44(15-17-46)57(51,52)29-11-9-28(53-2)10-12-29/h3-14,19-20,22-23,25,37,46H,15-18,21H2,1-2H3,(H,43,48)/t25-,37+/m1/s1.
What are the key properties of (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-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 814.27 g/mol, XLogP of 5.62, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-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 6670713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).