3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide

C25H23IN4O4S — CID 42908761

IUPAC3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide
SMILESCc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(I)cc3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H23IN4O4S/c1-17-23(25(32)30(28(17)2)21-9-5-4-6-10-21)29(3)35(33,34)22-11-7-8-18(16-22)24(31)27-20-14-12-19(26)13-15-20/h4-16H,1-3H3,(H,27,31)
InChIKeySZLFQLCUIMDJBX-UHFFFAOYSA-N
MW602.45 g/mol
LogP4.17
Rot. Bonds6

About 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide

3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide (PubChem CID 42908761) has the molecular formula C25H23IN4O4S and a molecular weight of 602.45 g/mol. Its IUPAC name is 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide.

Molecular Properties

Compound Name3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide
PubChem CID42908761
Molecular FormulaC25H23IN4O4S
Molecular Weight602.45 g/mol
Exact Mass602.05
IUPAC Name3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide
SMILESCc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(I)cc3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H23IN4O4S/c1-17-23(25(32)30(28(17)2)21-9-5-4-6-10-21)29(3)35(33,34)22-11-7-8-18(16-22)24(31)27-20-14-12-19(26)13-15-20/h4-16H,1-3H3,(H,27,31)
InChIKeySZLFQLCUIMDJBX-UHFFFAOYSA-N
XLogP4.17
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide
CID 26579440
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2335903
2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 4658785
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide
CID 2367826
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-(4-ethoxyphenyl)benzamide
CID 2333833
N-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzamide
CID 3368355
N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2080635
4-[benzenesulfonyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 1107853
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
ethyl 1-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]piperidine-4-carboxylate
CID 42908677
4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4198300
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2342525

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide?
The IUPAC name of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide (CID 42908761) is 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide.
What is the SMILES notation for 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide?
The canonical SMILES for 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide is Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(I)cc3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide?
The InChIKey is SZLFQLCUIMDJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23IN4O4S/c1-17-23(25(32)30(28(17)2)21-9-5-4-6-10-21)29(3)35(33,34)22-11-7-8-18(16-22)24(31)27-20-14-12-19(26)13-15-20/h4-16H,1-3H3,(H,27,31).
What are the key properties of 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide?
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide has a molecular weight of 602.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide is sourced from PubChem (CID 42908761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).