1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide

C32H33F2N5O6S — CID 87185283

IUPAC1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)N[C@@H](CC(=O)NO)Cc2ccccc2)nn1Cc1c(F)cc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F
InChIInChI=1S/C32H33F2N5O6S/c1-3-9-24-18-29(32(42)35-23(17-31(41)37-43)14-21-10-5-4-6-11-21)36-39(24)19-26-27(33)15-22(16-28(26)34)25-12-7-8-13-30(25)46(44,45)38-20(2)40/h4-8,10-13,15-16,18,23,43H,3,9,14,17,19H2,1-2H3,(H,35,42)(H,37,41)(H,38,40)/t23-/m1/s1
InChIKeyZQTGIXWCVKFFDQ-HSZRJFAPSA-N
MW653.71 g/mol
LogP3.89
Rot. Bonds13

About 1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide

1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide (PubChem CID 87185283) has the molecular formula C32H33F2N5O6S and a molecular weight of 653.71 g/mol. Its IUPAC name is 1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide
PubChem CID87185283
Molecular FormulaC32H33F2N5O6S
Molecular Weight653.71 g/mol
Exact Mass653.21
IUPAC Name1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)N[C@@H](CC(=O)NO)Cc2ccccc2)nn1Cc1c(F)cc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F
InChIInChI=1S/C32H33F2N5O6S/c1-3-9-24-18-29(32(42)35-23(17-31(41)37-43)14-21-10-5-4-6-11-21)36-39(24)19-26-27(33)15-22(16-28(26)34)25-12-7-8-13-30(25)46(44,45)38-20(2)40/h4-8,10-13,15-16,18,23,43H,3,9,14,17,19H2,1-2H3,(H,35,42)(H,37,41)(H,38,40)/t23-/m1/s1
InChIKeyZQTGIXWCVKFFDQ-HSZRJFAPSA-N
XLogP3.89
TPSA159.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.71
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide?
The IUPAC name of 1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide (CID 87185283) is 1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide?
The canonical SMILES for 1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide is CCCc1cc(C(=O)N[C@@H](CC(=O)NO)Cc2ccccc2)nn1Cc1c(F)cc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F.
What is the InChIKey of 1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide?
The InChIKey is ZQTGIXWCVKFFDQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H33F2N5O6S/c1-3-9-24-18-29(32(42)35-23(17-31(41)37-43)14-21-10-5-4-6-11-21)36-39(24)19-26-27(33)15-22(16-28(26)34)25-12-7-8-13-30(25)46(44,45)38-20(2)40/h4-8,10-13,15-16,18,23,43H,3,9,14,17,19H2,1-2H3,(H,35,42)(H,37,41)(H,38,40)/t23-/m1/s1.
What are the key properties of 1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide?
1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide has a molecular weight of 653.71 g/mol, XLogP of 3.89, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide is sourced from PubChem (CID 87185283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).