N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide

C20H21BrClN3O2S — CID 22201824

IUPACN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)cc1
InChIInChI=1S/C20H21BrClN3O2S/c1-3-14(2)16-6-10-18(11-7-16)28(26,27)24-20-19(21)13-25(23-20)12-15-4-8-17(22)9-5-15/h4-11,13-14H,3,12H2,1-2H3,(H,23,24)
InChIKeyWKRIQFHROWRLOR-UHFFFAOYSA-N
MW482.83 g/mol
LogP5.66
Rot. Bonds7

About N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide (PubChem CID 22201824) has the molecular formula C20H21BrClN3O2S and a molecular weight of 482.83 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide
PubChem CID22201824
Molecular FormulaC20H21BrClN3O2S
Molecular Weight482.83 g/mol
Exact Mass481.02
IUPAC NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)cc1
InChIInChI=1S/C20H21BrClN3O2S/c1-3-14(2)16-6-10-18(11-7-16)28(26,27)24-20-19(21)13-25(23-20)12-15-4-8-17(22)9-5-15/h4-11,13-14H,3,12H2,1-2H3,(H,23,24)
InChIKeyWKRIQFHROWRLOR-UHFFFAOYSA-N
XLogP5.66
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.83
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22201819
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201811
N-[4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide
CID 4560468
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
CID 22201835
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22201853
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22201837
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide
CID 22205303
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide
CID 22206113
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19394949
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206103
N-(1-benzyl-4-chloropyrazol-3-yl)-4-propylbenzenesulfonamide
CID 22207169
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206688

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide (CID 22201824) is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide?
The InChIKey is WKRIQFHROWRLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O2S/c1-3-14(2)16-6-10-18(11-7-16)28(26,27)24-20-19(21)13-25(23-20)12-15-4-8-17(22)9-5-15/h4-11,13-14H,3,12H2,1-2H3,(H,23,24).
What are the key properties of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide?
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide has a molecular weight of 482.83 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide is sourced from PubChem (CID 22201824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).