2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide

C22H33ClN4O3S — CID 155429284

IUPAC2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(C(C)N(C)C)n(C)n1
InChIInChI=1S/C22H33ClN4O3S/c1-13(2)17-9-16(23)10-18(14(3)4)19(17)11-21(28)25-31(29,30)22-12-20(27(8)24-22)15(5)26(6)7/h9-10,12-15H,11H2,1-8H3,(H,25,28)
InChIKeyHSNIVDDWXDZYJB-UHFFFAOYSA-N
MW469.05 g/mol
LogP3.99
Rot. Bonds8

About 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide

2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide (PubChem CID 155429284) has the molecular formula C22H33ClN4O3S and a molecular weight of 469.05 g/mol. Its IUPAC name is 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide
PubChem CID155429284
Molecular FormulaC22H33ClN4O3S
Molecular Weight469.05 g/mol
Exact Mass468.20
IUPAC Name2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(C(C)N(C)C)n(C)n1
InChIInChI=1S/C22H33ClN4O3S/c1-13(2)17-9-16(23)10-18(14(3)4)19(17)11-21(28)25-31(29,30)22-12-20(27(8)24-22)15(5)26(6)7/h9-10,12-15H,11H2,1-8H3,(H,25,28)
InChIKeyHSNIVDDWXDZYJB-UHFFFAOYSA-N
XLogP3.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.05
LogP ≤ 53.99
H-Bond Donors ≤ 51
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]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide?
The IUPAC name of 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide (CID 155429284) is 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide.
What is the SMILES notation for 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide?
The canonical SMILES for 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide is CC(C)c1cc(Cl)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(C(C)N(C)C)n(C)n1.
What is the InChIKey of 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide?
The InChIKey is HSNIVDDWXDZYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O3S/c1-13(2)17-9-16(23)10-18(14(3)4)19(17)11-21(28)25-31(29,30)22-12-20(27(8)24-22)15(5)26(6)7/h9-10,12-15H,11H2,1-8H3,(H,25,28).
What are the key properties of 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide?
2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide has a molecular weight of 469.05 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 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]-N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 155429284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).