(E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide

C27H29Cl2N7O8S — CID 11520382

IUPAC(E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
SMILESCNC(=O)/C=C/c1ccc(Cl)cc1Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
InChIInChI=1S/C17H20N6O7S.C10H9Cl2NO/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4;1-13-10(14)5-3-7-2-4-8(11)6-9(7)12/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26);2-6H,1H3,(H,13,14)/b;5-3+
InChIKeyNDIAHMTWPCWRMM-GWDXERMASA-N
MW682.54 g/mol
LogP3.03
Rot. Bonds10

About (E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide

(E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide (PubChem CID 11520382) has the molecular formula C27H29Cl2N7O8S and a molecular weight of 682.54 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
PubChem CID11520382
Molecular FormulaC27H29Cl2N7O8S
Molecular Weight682.54 g/mol
Exact Mass681.12
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
SMILESCNC(=O)/C=C/c1ccc(Cl)cc1Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
InChIInChI=1S/C17H20N6O7S.C10H9Cl2NO/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4;1-13-10(14)5-3-7-2-4-8(11)6-9(7)12/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26);2-6H,1H3,(H,13,14)/b;5-3+
InChIKeyNDIAHMTWPCWRMM-GWDXERMASA-N
XLogP3.03
TPSA198.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.54
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide (CID 11520382) is (E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide is CNC(=O)/C=C/c1ccc(Cl)cc1Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?
The InChIKey is NDIAHMTWPCWRMM-GWDXERMASA-N. The full InChI is InChI=1S/C17H20N6O7S.C10H9Cl2NO/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4;1-13-10(14)5-3-7-2-4-8(11)6-9(7)12/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26);2-6H,1H3,(H,13,14)/b;5-3+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?
(E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide has a molecular weight of 682.54 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-methylprop-2-enamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide is sourced from PubChem (CID 11520382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).