N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide

C21H24BrN3O3S — CID 142750302

IUPACN-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
SMILESCc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccc(Br)cc3)cc2)n1C
InChIInChI=1S/C21H24BrN3O3S/c1-14(2)20-15(3)24(4)25(21(20)26)18-9-11-19(12-10-18)29(27,28)23-13-16-5-7-17(22)8-6-16/h5-12,14,23H,13H2,1-4H3
InChIKeyQHCZTUNNTJMMNA-UHFFFAOYSA-N
MW478.41 g/mol
LogP3.85
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide

N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide (PubChem CID 142750302) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
PubChem CID142750302
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC NameN-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
SMILESCc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccc(Br)cc3)cc2)n1C
InChIInChI=1S/C21H24BrN3O3S/c1-14(2)20-15(3)24(4)25(21(20)26)18-9-11-19(12-10-18)29(27,28)23-13-16-5-7-17(22)8-6-16/h5-12,14,23H,13H2,1-4H3
InChIKeyQHCZTUNNTJMMNA-UHFFFAOYSA-N
XLogP3.85
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 142750349
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 142750208
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methylnaphthalen-1-yl)benzenesulfonamide
CID 142750205
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 142750224
N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
CID 142750342
4-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232098
4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide
CID 142750262
4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 3348054
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
4-bromo-N-[(1,2-dimethylindol-5-yl)methyl]benzenesulfonamide
CID 3438770

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide (CID 142750302) is N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide is Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccc(Br)cc3)cc2)n1C.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide?
The InChIKey is QHCZTUNNTJMMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-14(2)20-15(3)24(4)25(21(20)26)18-9-11-19(12-10-18)29(27,28)23-13-16-5-7-17(22)8-6-16/h5-12,14,23H,13H2,1-4H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide?
N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide has a molecular weight of 478.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 142750302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).