4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide

C25H36N6O6S — CID 68520196

IUPAC4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide
SMILESCCCOc1ccc(S(=O)(=O)NC(=O)C(C)C2CCCN2)cc1C(=O)NC1(C)C(CCC)=NN=C1C(N)=O
InChIInChI=1S/C25H36N6O6S/c1-5-8-20-25(4,21(22(26)32)30-29-20)28-24(34)17-14-16(10-11-19(17)37-13-6-2)38(35,36)31-23(33)15(3)18-9-7-12-27-18/h10-11,14-15,18,27H,5-9,12-13H2,1-4H3,(H2,26,32)(H,28,34)(H,31,33)
InChIKeyQOGCBMBCMIKXLJ-UHFFFAOYSA-N
MW548.67 g/mol
LogP1.25
Rot. Bonds12

About 4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide

4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide (PubChem CID 68520196) has the molecular formula C25H36N6O6S and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide
PubChem CID68520196
Molecular FormulaC25H36N6O6S
Molecular Weight548.67 g/mol
Exact Mass548.24
IUPAC Name4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide
SMILESCCCOc1ccc(S(=O)(=O)NC(=O)C(C)C2CCCN2)cc1C(=O)NC1(C)C(CCC)=NN=C1C(N)=O
InChIInChI=1S/C25H36N6O6S/c1-5-8-20-25(4,21(22(26)32)30-29-20)28-24(34)17-14-16(10-11-19(17)37-13-6-2)38(35,36)31-23(33)15(3)18-9-7-12-27-18/h10-11,14-15,18,27H,5-9,12-13H2,1-4H3,(H2,26,32)(H,28,34)(H,31,33)
InChIKeyQOGCBMBCMIKXLJ-UHFFFAOYSA-N
XLogP1.25
TPSA181.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide
CID 67128534
5-(2-methylpropylsulfonyl)-2-propoxybenzamide
CID 21420407
2-methoxy-5-(pyrrolidin-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119974021
2-propoxy-5-[[3-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzamide
CID 171134294
1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 142097085
5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 43499085
5-[[3-(methoxymethyl)phenyl]sulfamoyl]-2-propoxybenzamide
CID 171134322
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613
5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 114414864
N-(2-cyclohexyl-2-hydroxyethyl)-3-methyl-4-propoxybenzenesulfonamide
CID 90498901
N-cycloheptyl-3-methyl-4-propoxybenzenesulfonamide
CID 35202091
2-ethoxy-5-(2-methylpropylsulfamoyl)benzamide
CID 171134247

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide?
The IUPAC name of 4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide (CID 68520196) is 4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide.
What is the SMILES notation for 4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide?
The canonical SMILES for 4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide is CCCOc1ccc(S(=O)(=O)NC(=O)C(C)C2CCCN2)cc1C(=O)NC1(C)C(CCC)=NN=C1C(N)=O.
What is the InChIKey of 4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide?
The InChIKey is QOGCBMBCMIKXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O6S/c1-5-8-20-25(4,21(22(26)32)30-29-20)28-24(34)17-14-16(10-11-19(17)37-13-6-2)38(35,36)31-23(33)15(3)18-9-7-12-27-18/h10-11,14-15,18,27H,5-9,12-13H2,1-4H3,(H2,26,32)(H,28,34)(H,31,33).
What are the key properties of 4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide?
4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 1.25, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-propoxy-5-(2-pyrrolidin-2-ylpropanoylsulfamoyl)benzoyl]amino]-5-propylpyrazole-3-carboxamide is sourced from PubChem (CID 68520196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).