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

C23H35ClN4O3S — CID 155429276

IUPAC2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide
SMILESCCn1nc(S(=O)(=O)NC(=O)Cc2c(C(C)C)cc(Cl)cc2C(C)C)cc1C(C)N(C)C
InChIInChI=1S/C23H35ClN4O3S/c1-9-28-21(16(6)27(7)8)13-23(25-28)32(30,31)26-22(29)12-20-18(14(2)3)10-17(24)11-19(20)15(4)5/h10-11,13-16H,9,12H2,1-8H3,(H,26,29)
InChIKeyNUKZHZMTILBFBA-UHFFFAOYSA-N
MW483.08 g/mol
LogP4.47
Rot. Bonds9

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

2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide (PubChem CID 155429276) has the molecular formula C23H35ClN4O3S and a molecular weight of 483.08 g/mol. Its IUPAC name is 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide
PubChem CID155429276
Molecular FormulaC23H35ClN4O3S
Molecular Weight483.08 g/mol
Exact Mass482.21
IUPAC Name2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide
SMILESCCn1nc(S(=O)(=O)NC(=O)Cc2c(C(C)C)cc(Cl)cc2C(C)C)cc1C(C)N(C)C
InChIInChI=1S/C23H35ClN4O3S/c1-9-28-21(16(6)27(7)8)13-23(25-28)32(30,31)26-22(29)12-20-18(14(2)3)10-17(24)11-19(20)15(4)5/h10-11,13-16H,9,12H2,1-8H3,(H,26,29)
InChIKeyNUKZHZMTILBFBA-UHFFFAOYSA-N
XLogP4.47
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.08
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11530200, Example 16
CID 150256271
US11530200, Example 15
CID 153337681
3-[1-[[5-chloro-2-(2-cyclopentylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(trifluoromethylsulfonyl)propanamide
CID 89578359
N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 155429275
N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 155429283
N-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 155429290
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
CID 155429351
N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 155429414
N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 155429470
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide
CID 166008257
2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]sulfonyl]acetamide
CID 170143951
2-(4-Chlorophenyl)-1-{4-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]piperazin-1-YL}ethan-1-one
CID 53078816

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-ethylpyrazol-3-yl]sulfonylacetamide?
The IUPAC name of 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide (CID 155429276) is 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-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-ethylpyrazol-3-yl]sulfonylacetamide?
The canonical SMILES for 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide is CCn1nc(S(=O)(=O)NC(=O)Cc2c(C(C)C)cc(Cl)cc2C(C)C)cc1C(C)N(C)C.
What is the InChIKey of 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide?
The InChIKey is NUKZHZMTILBFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN4O3S/c1-9-28-21(16(6)27(7)8)13-23(25-28)32(30,31)26-22(29)12-20-18(14(2)3)10-17(24)11-19(20)15(4)5/h10-11,13-16H,9,12H2,1-8H3,(H,26,29).
What are the key properties of 2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide?
2-[4-chloro-2,6-di(propan-2-yl)phenyl]-N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonylacetamide has a molecular weight of 483.08 g/mol, XLogP of 4.47, 9 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-ethylpyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 155429276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).