N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C29H27N5O7S — CID 5341249

IUPACN-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)cc2)nc(OC)n1
InChIInChI=1S/C29H27N5O7S/c1-39-24-12-8-7-11-20(24)17-23(31-27(35)19-9-5-4-6-10-19)28(36)30-21-13-15-22(16-14-21)42(37,38)34-25-18-26(40-2)33-29(32-25)41-3/h4-18H,1-3H3,(H,30,36)(H,31,35)(H,32,33,34)/b23-17+
InChIKeyTUXXTKKYDWSVTA-HAVVHWLPSA-N
MW589.63 g/mol
LogP3.71
Rot. Bonds11

About N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5341249) has the molecular formula C29H27N5O7S and a molecular weight of 589.63 g/mol. Its IUPAC name is N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5341249
Molecular FormulaC29H27N5O7S
Molecular Weight589.63 g/mol
Exact Mass589.16
IUPAC NameN-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)cc2)nc(OC)n1
InChIInChI=1S/C29H27N5O7S/c1-39-24-12-8-7-11-20(24)17-23(31-27(35)19-9-5-4-6-10-19)28(36)30-21-13-15-22(16-14-21)42(37,38)34-25-18-26(40-2)33-29(32-25)41-3/h4-18H,1-3H3,(H,30,36)(H,31,35)(H,32,33,34)/b23-17+
InChIKeyTUXXTKKYDWSVTA-HAVVHWLPSA-N
XLogP3.71
TPSA157.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.63
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 5341249) is N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)cc2)nc(OC)n1.
What is the InChIKey of N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is TUXXTKKYDWSVTA-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H27N5O7S/c1-39-24-12-8-7-11-20(24)17-23(31-27(35)19-9-5-4-6-10-19)28(36)30-21-13-15-22(16-14-21)42(37,38)34-25-18-26(40-2)33-29(32-25)41-3/h4-18H,1-3H3,(H,30,36)(H,31,35)(H,32,33,34)/b23-17+.
What are the key properties of N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 589.63 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5341249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).