2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate

C22H29Cl2N7O8S — CID 89395751

IUPAC2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
SMILESC=CCN(CC=C)C(=O)C(Cl)Cl.CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H18N6O7S.C8H11Cl2NO/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4;1-3-5-11(6-4-2)8(12)7(9)10/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22);3-4,7H,1-2,5-6H2
InChIKeyJALPARDDVIRCTF-UHFFFAOYSA-N
MW622.49 g/mol
LogP1.91
Rot. Bonds12

About 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate

2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate (PubChem CID 89395751) has the molecular formula C22H29Cl2N7O8S and a molecular weight of 622.49 g/mol. Its IUPAC name is 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
PubChem CID89395751
Molecular FormulaC22H29Cl2N7O8S
Molecular Weight622.49 g/mol
Exact Mass621.12
IUPAC Name2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
SMILESC=CCN(CC=C)C(=O)C(Cl)Cl.CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H18N6O7S.C8H11Cl2NO/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4;1-3-5-11(6-4-2)8(12)7(9)10/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22);3-4,7H,1-2,5-6H2
InChIKeyJALPARDDVIRCTF-UHFFFAOYSA-N
XLogP1.91
TPSA183.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 14152126
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methoxypyrazole-4-carboxylate
CID 139620302
ethyl 5-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 14577225
methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364392
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
CID 87380059
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid
CID 67383891
2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 139391187
[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
CID 23158784
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate
CID 160651983
7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 137481730
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(1-methyl-4-prop-1-enylpyrazol-5-yl)sulfonylurea
CID 54526151

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate (CID 89395751) is 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate is C=CCN(CC=C)C(=O)C(Cl)Cl.CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is JALPARDDVIRCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O7S.C8H11Cl2NO/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4;1-3-5-11(6-4-2)8(12)7(9)10/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22);3-4,7H,1-2,5-6H2.
What are the key properties of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate?
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 622.49 g/mol, XLogP of 1.91, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 89395751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).