N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide

C20H22BrN3O2S — CID 22205303

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C20H22BrN3O2S/c1-3-15(2)17-6-10-20(11-7-17)27(25,26)23-19-12-22-24(14-19)13-16-4-8-18(21)9-5-16/h4-12,14-15,23H,3,13H2,1-2H3
InChIKeyPAFKMWBOSQNYSR-UHFFFAOYSA-N
MW448.39 g/mol
LogP5.01
Rot. Bonds7

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide (PubChem CID 22205303) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide
PubChem CID22205303
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C20H22BrN3O2S/c1-3-15(2)17-6-10-20(11-7-17)27(25,26)23-19-12-22-24(14-19)13-16-4-8-18(21)9-5-16/h4-12,14-15,23H,3,13H2,1-2H3
InChIKeyPAFKMWBOSQNYSR-UHFFFAOYSA-N
XLogP5.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22202043
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide
CID 22201824
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 22206741
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-4-ethylbenzenesulfonamide
CID 22204533
4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 112773326
N-(1-ethylpyrazol-4-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 60824964
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide
CID 17022499
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]naphthalene-2-sulfonamide
CID 22205075
4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22204714
4-butan-2-yl-N-(2,4-dibromophenyl)benzenesulfonamide
CID 22773581
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]ethanesulfonamide
CID 22201754

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide (CID 22205303) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide?
The InChIKey is PAFKMWBOSQNYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-3-15(2)17-6-10-20(11-7-17)27(25,26)23-19-12-22-24(14-19)13-16-4-8-18(21)9-5-16/h4-12,14-15,23H,3,13H2,1-2H3.
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide has a molecular weight of 448.39 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide is sourced from PubChem (CID 22205303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).