N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide

C21H32FN3O4S — CID 167254358

IUPACN-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(O)NS(=O)(=O)c1cc(C(C)(C)O)n(C)n1
InChIInChI=1S/C21H32FN3O4S/c1-12(2)15-8-14(22)9-16(13(3)4)17(15)10-19(26)24-30(28,29)20-11-18(21(5,6)27)25(7)23-20/h8-9,11-13,19,24,26-27H,10H2,1-7H3
InChIKeyQUHONKNZTXNVJO-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.87
Rot. Bonds8

About N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide

N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide (PubChem CID 167254358) has the molecular formula C21H32FN3O4S and a molecular weight of 441.57 g/mol. Its IUPAC name is N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide
PubChem CID167254358
Molecular FormulaC21H32FN3O4S
Molecular Weight441.57 g/mol
Exact Mass441.21
IUPAC NameN-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(O)NS(=O)(=O)c1cc(C(C)(C)O)n(C)n1
InChIInChI=1S/C21H32FN3O4S/c1-12(2)15-8-14(22)9-16(13(3)4)17(15)10-19(26)24-30(28,29)20-11-18(21(5,6)27)25(7)23-20/h8-9,11-13,19,24,26-27H,10H2,1-7H3
InChIKeyQUHONKNZTXNVJO-UHFFFAOYSA-N
XLogP2.87
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 71806357
2,2,2-Trifluoroethanesulfonic acid {1-[3-(3-hydroxymethyl-1-methyl-1h-pyrazol-5-yl)-phenyl]-1-methylethyl}-amide
CID 58757355
2,2,2-Trifluoroethanesulfonic acid (1-{3-[1-ethyl-3-(1-hydroxyethyl)-1H-pyrazol-5-yl]-phenyl}-1-methylethyl)-amide
CID 58757367
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide
CID 132048843
1-[5-(Dihydroxymethyl)-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 137512287
5-[dimethylamino(hydroxy)methyl]-N-[[4-fluoro-2-(oxan-4-yl)-6-propan-2-ylanilino]-hydroxymethyl]-1-methylpyrazole-3-sulfonamide
CID 137512649
tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)-3-methylphenyl]methyl]-5-(1-hydroxyethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 142417331
1-[4-Fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfonylurea
CID 142588013
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
CID 150408358
1-[4-Fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylurea
CID 151773048
2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide
CID 155464370
1-[5-[Diethylamino(hydroxy)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 156339271

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide (CID 167254358) is N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide is CC(C)c1cc(F)cc(C(C)C)c1CC(O)NS(=O)(=O)c1cc(C(C)(C)O)n(C)n1.
What is the InChIKey of N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide?
The InChIKey is QUHONKNZTXNVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O4S/c1-12(2)15-8-14(22)9-16(13(3)4)17(15)10-19(26)24-30(28,29)20-11-18(21(5,6)27)25(7)23-20/h8-9,11-13,19,24,26-27H,10H2,1-7H3.
What are the key properties of N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide?
N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide has a molecular weight of 441.57 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-hydroxyethyl]-5-(2-hydroxypropan-2-yl)-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 167254358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).