N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide

C28H26F3N5O4S — CID 19041466

IUPACN-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2c(C(F)(F)F)nn(-c3ccc(CNC(C)=O)cc3)c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H26F3N5O4S/c1-17(37)33-15-19-3-7-21(8-4-19)25-26(22-9-13-24(14-10-22)41(32,39)40)36(35-27(25)28(29,30)31)23-11-5-20(6-12-23)16-34-18(2)38/h3-14H,15-16H2,1-2H3,(H,33,37)(H,34,38)(H2,32,39,40)
InChIKeyFGPRLROFAUMVHG-UHFFFAOYSA-N
MW585.61 g/mol
LogP4.14
Rot. Bonds8

About N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide

N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide (PubChem CID 19041466) has the molecular formula C28H26F3N5O4S and a molecular weight of 585.61 g/mol. Its IUPAC name is N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
PubChem CID19041466
Molecular FormulaC28H26F3N5O4S
Molecular Weight585.61 g/mol
Exact Mass585.17
IUPAC NameN-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2c(C(F)(F)F)nn(-c3ccc(CNC(C)=O)cc3)c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H26F3N5O4S/c1-17(37)33-15-19-3-7-21(8-4-19)25-26(22-9-13-24(14-10-22)41(32,39)40)36(35-27(25)28(29,30)31)23-11-5-20(6-12-23)16-34-18(2)38/h3-14H,15-16H2,1-2H3,(H,33,37)(H,34,38)(H2,32,39,40)
InChIKeyFGPRLROFAUMVHG-UHFFFAOYSA-N
XLogP4.14
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-(5-Phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl)propyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 52951990
4-{5-Phenyl-3-[3-(3-phenyl-ureido)-propyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951863
4-[5-(4-Methylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10135355
4-(5-Phenyl-3-{2-[3-(3-trifluoromethyl-phenyl)-ureido]-ethyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951275
4-{5-Phenyl-3-[3-(3-trifluoromethyl-phenyl)-ureidomethyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951613
4-(5-Phenyl-3-{3-[3-(3-trifluoromethyl-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951735
4-(5-p-Tolyl-3-{3-[3-(3-trifluoromethyl-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951736
2-(5-(2-Fluorophenyl)-3-phenyl-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide (12)
CID 86766211
2-(5-(4-Fluorophenyl)-3-phenyl-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide (16)
CID 86766215
1-(4-Aminosulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15h)
CID 118855482
1-[3-[5-(4-Fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118719464
N-hydroxy-7-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]heptanamide
CID 132547259

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide (CID 19041466) is N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2c(C(F)(F)F)nn(-c3ccc(CNC(C)=O)cc3)c2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is FGPRLROFAUMVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4S/c1-17(37)33-15-19-3-7-21(8-4-19)25-26(22-9-13-24(14-10-22)41(32,39)40)36(35-27(25)28(29,30)31)23-11-5-20(6-12-23)16-34-18(2)38/h3-14H,15-16H2,1-2H3,(H,33,37)(H,34,38)(H2,32,39,40).
What are the key properties of N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 585.61 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 19041466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).