3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide

C20H28ClN5O4S — CID 137499983

IUPAC3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)n1
InChIInChI=1S/C20H28ClN5O4S/c1-11(2)14-8-13(21)9-15(12(3)4)18(14)22-20(28)24-31(29,30)17-10-16(26(7)23-17)19(27)25(5)6/h8-12H,1-7H3,(H2,22,24,28)
InChIKeyMXSPCEUHPHTEMR-UHFFFAOYSA-N
MW470.00 g/mol
LogP3.53
Rot. Bonds6

About 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide

3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide (PubChem CID 137499983) has the molecular formula C20H28ClN5O4S and a molecular weight of 470.00 g/mol. Its IUPAC name is 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide
PubChem CID137499983
Molecular FormulaC20H28ClN5O4S
Molecular Weight470.00 g/mol
Exact Mass469.16
IUPAC Name3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)n1
InChIInChI=1S/C20H28ClN5O4S/c1-11(2)14-8-13(21)9-15(12(3)4)18(14)22-20(28)24-31(29,30)17-10-16(26(7)23-17)19(27)25(5)6/h8-12H,1-7H3,(H2,22,24,28)
InChIKeyMXSPCEUHPHTEMR-UHFFFAOYSA-N
XLogP3.53
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The IUPAC name of 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide (CID 137499983) is 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)n1.
What is the InChIKey of 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
The InChIKey is MXSPCEUHPHTEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O4S/c1-11(2)14-8-13(21)9-15(12(3)4)18(14)22-20(28)24-31(29,30)17-10-16(26(7)23-17)19(27)25(5)6/h8-12H,1-7H3,(H2,22,24,28).
What are the key properties of 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide?
3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide has a molecular weight of 470.00 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide is sourced from PubChem (CID 137499983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).