2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide

C20H26ClN5O4S — CID 137404414

IUPAC2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1nccc(C(=O)N(C)C)n1
InChIInChI=1S/C20H26ClN5O4S/c1-11(2)14-9-13(21)10-15(12(3)4)17(14)24-19(28)25-31(29,30)20-22-8-7-16(23-20)18(27)26(5)6/h7-12H,1-6H3,(H2,24,25,28)
InChIKeyCUFYMPHYMYYRFZ-UHFFFAOYSA-N
MW467.98 g/mol
LogP3.59
Rot. Bonds6

About 2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide

2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide (PubChem CID 137404414) has the molecular formula C20H26ClN5O4S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide
PubChem CID137404414
Molecular FormulaC20H26ClN5O4S
Molecular Weight467.98 g/mol
Exact Mass467.14
IUPAC Name2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1nccc(C(=O)N(C)C)n1
InChIInChI=1S/C20H26ClN5O4S/c1-11(2)14-9-13(21)10-15(12(3)4)17(14)24-19(28)25-31(29,30)20-22-8-7-16(23-20)18(27)26(5)6/h7-12H,1-6H3,(H2,24,25,28)
InChIKeyCUFYMPHYMYYRFZ-UHFFFAOYSA-N
XLogP3.59
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide?
The IUPAC name of 2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide (CID 137404414) is 2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1nccc(C(=O)N(C)C)n1.
What is the InChIKey of 2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide?
The InChIKey is CUFYMPHYMYYRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O4S/c1-11(2)14-9-13(21)10-15(12(3)4)17(14)24-19(28)25-31(29,30)20-22-8-7-16(23-20)18(27)26(5)6/h7-12H,1-6H3,(H2,24,25,28).
What are the key properties of 2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide?
2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 137404414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).