2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide

C31H29N5O7S2 — CID 70019233

IUPAC2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCCOc1ccccc1S(=O)(=O)Nc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C)cc2)c1Oc1ccccc1OC
InChIInChI=1S/C31H29N5O7S2/c1-4-42-26-11-7-8-12-27(26)45(39,40)36-31-28(43-25-10-6-5-9-24(25)41-3)30(33-29(34-31)22-17-19-32-20-18-22)35-44(37,38)23-15-13-21(2)14-16-23/h5-20H,4H2,1-3H3,(H2,33,34,35,36)
InChIKeyLYDBCBLVUXYNHO-UHFFFAOYSA-N
MW647.74 g/mol
LogP5.65
Rot. Bonds12

About 2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide

2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 70019233) has the molecular formula C31H29N5O7S2 and a molecular weight of 647.74 g/mol. Its IUPAC name is 2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide
PubChem CID70019233
Molecular FormulaC31H29N5O7S2
Molecular Weight647.74 g/mol
Exact Mass647.15
IUPAC Name2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCCOc1ccccc1S(=O)(=O)Nc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C)cc2)c1Oc1ccccc1OC
InChIInChI=1S/C31H29N5O7S2/c1-4-42-26-11-7-8-12-27(26)45(39,40)36-31-28(43-25-10-6-5-9-24(25)41-3)30(33-29(34-31)22-17-19-32-20-18-22)35-44(37,38)23-15-13-21(2)14-16-23/h5-20H,4H2,1-3H3,(H2,33,34,35,36)
InChIKeyLYDBCBLVUXYNHO-UHFFFAOYSA-N
XLogP5.65
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 18184249
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139615672
N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10145604
4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139790288
N-[6-methoxy-5-(2-methylphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 71158041
4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate
CID 142655963
5-(hydroxymethyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]pyridine-2-sulfonamide
CID 11569523
N-[6-methoxy-2-pyridin-4-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]-5-(trideuteriomethyl)pyridine-2-sulfonamide
CID 46185727
3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropanoic acid
CID 20717849
4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 18184263
[3-[2-(4,6-dimethylpyrimidin-2-yl)-5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]-2,2-dimethylpropyl] formate
CID 20717850
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide (CID 70019233) is 2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide is CCOc1ccccc1S(=O)(=O)Nc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C)cc2)c1Oc1ccccc1OC.
What is the InChIKey of 2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is LYDBCBLVUXYNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O7S2/c1-4-42-26-11-7-8-12-27(26)45(39,40)36-31-28(43-25-10-6-5-9-24(25)41-3)30(33-29(34-31)22-17-19-32-20-18-22)35-44(37,38)23-15-13-21(2)14-16-23/h5-20H,4H2,1-3H3,(H2,33,34,35,36).
What are the key properties of 2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide?
2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 647.74 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 70019233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).