2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide

C25H31Cl2N7O8S — CID 87380059

IUPAC2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
SMILESC=CCN(CC=C)C(=O)C(Cl)Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
InChIInChI=1S/C17H20N6O7S.C8H11Cl2NO/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;1-3-5-11(6-4-2)8(12)7(9)10/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26);3-4,7H,1-2,5-6H2
InChIKeyHHKHXUWRZXVFMQ-UHFFFAOYSA-N
MW660.54 g/mol
LogP2.27
Rot. Bonds13

About 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide

2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide (PubChem CID 87380059) has the molecular formula C25H31Cl2N7O8S and a molecular weight of 660.54 g/mol. Its IUPAC name is 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
PubChem CID87380059
Molecular FormulaC25H31Cl2N7O8S
Molecular Weight660.54 g/mol
Exact Mass659.13
IUPAC Name2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
SMILESC=CCN(CC=C)C(=O)C(Cl)Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
InChIInChI=1S/C17H20N6O7S.C8H11Cl2NO/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;1-3-5-11(6-4-2)8(12)7(9)10/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26);3-4,7H,1-2,5-6H2
InChIKeyHHKHXUWRZXVFMQ-UHFFFAOYSA-N
XLogP2.27
TPSA189.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.54
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?
The IUPAC name of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide (CID 87380059) is 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide.
What is the SMILES notation for 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?
The canonical SMILES for 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide is C=CCN(CC=C)C(=O)C(Cl)Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1.
What is the InChIKey of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?
The InChIKey is HHKHXUWRZXVFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O7S.C8H11Cl2NO/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;1-3-5-11(6-4-2)8(12)7(9)10/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26);3-4,7H,1-2,5-6H2.
What are the key properties of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide has a molecular weight of 660.54 g/mol, XLogP of 2.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide is sourced from PubChem (CID 87380059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).