4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide

C25H29N5O7S — CID 91459718

IUPAC4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCCOc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1C(=O)N(O)c1c(CC(C)C)nn(C)c1C(N)=O
InChIInChI=1S/C25H29N5O7S/c1-5-37-20-12-11-17(38(35,36)28-24(32)16-9-7-6-8-10-16)14-18(20)25(33)30(34)21-19(13-15(2)3)27-29(4)22(21)23(26)31/h6-12,14-15,34H,5,13H2,1-4H3,(H2,26,31)(H,28,32)
InChIKeyQBXJIMKJCJEZJI-UHFFFAOYSA-N
MW543.60 g/mol
LogP2.27
Rot. Bonds10

About 4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide

4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide (PubChem CID 91459718) has the molecular formula C25H29N5O7S and a molecular weight of 543.60 g/mol. Its IUPAC name is 4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
PubChem CID91459718
Molecular FormulaC25H29N5O7S
Molecular Weight543.60 g/mol
Exact Mass543.18
IUPAC Name4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCCOc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1C(=O)N(O)c1c(CC(C)C)nn(C)c1C(N)=O
InChIInChI=1S/C25H29N5O7S/c1-5-37-20-12-11-17(38(35,36)28-24(32)16-9-7-6-8-10-16)14-18(20)25(33)30(34)21-19(13-15(2)3)27-29(4)22(21)23(26)31/h6-12,14-15,34H,5,13H2,1-4H3,(H2,26,31)(H,28,32)
InChIKeyQBXJIMKJCJEZJI-UHFFFAOYSA-N
XLogP2.27
TPSA173.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

2-ethoxy-5-(2-methylpropylsulfamoyl)benzamide
CID 171134247
1-methyl-4-[[5-[[2-(1-methylpyrrolidin-2-yl)acetyl]sulfamoyl]-2-propoxybenzoyl]amino]-3-propylpyrazole-5-carboxamide
CID 67128534
2-[(3,4-diethoxyphenyl)sulfonylamino]benzamide
CID 9055880
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
CID 65314855
1-[3-[(5-carbamoyl-1-methyl-3-propylpyrazol-4-yl)carbamoyl]-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 142097085
2-ethoxy-5-[(2-methylpyrimidin-5-yl)sulfamoyl]benzoic acid
CID 154746500
2-ethoxy-N-[2-[4-[[5-(2-methylpropyl)pyrimidin-2-yl]sulfamoyl]phenyl]ethyl]benzamide
CID 131856754
2-[1-[3-[(2-carbamoyl-1-methyl-4-propylpyrrol-3-yl)carbamoyl]-4-ethoxyphenyl]sulfonylpiperidin-4-yl]ethyl benzoate
CID 135385645
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
CID 6462452
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041
ethyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
CID 43889105

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The IUPAC name of 4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide (CID 91459718) is 4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide is CCOc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1C(=O)N(O)c1c(CC(C)C)nn(C)c1C(N)=O.
What is the InChIKey of 4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The InChIKey is QBXJIMKJCJEZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7S/c1-5-37-20-12-11-17(38(35,36)28-24(32)16-9-7-6-8-10-16)14-18(20)25(33)30(34)21-19(13-15(2)3)27-29(4)22(21)23(26)31/h6-12,14-15,34H,5,13H2,1-4H3,(H2,26,31)(H,28,32).
What are the key properties of 4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(benzoylsulfamoyl)-2-ethoxybenzoyl]-hydroxyamino]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 91459718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).