N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide

C16H12BrClN4O4S — CID 22201837

IUPACN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1
InChIInChI=1S/C16H12BrClN4O4S/c17-15-10-21(9-11-4-6-12(18)7-5-11)19-16(15)20-27(25,26)14-3-1-2-13(8-14)22(23)24/h1-8,10H,9H2,(H,19,20)
InChIKeyGCRHLYFRTBPAFK-UHFFFAOYSA-N
MW471.72 g/mol
LogP4.06
Rot. Bonds6

About N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide (PubChem CID 22201837) has the molecular formula C16H12BrClN4O4S and a molecular weight of 471.72 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
PubChem CID22201837
Molecular FormulaC16H12BrClN4O4S
Molecular Weight471.72 g/mol
Exact Mass469.95
IUPAC NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1
InChIInChI=1S/C16H12BrClN4O4S/c17-15-10-21(9-11-4-6-12(18)7-5-11)19-16(15)20-27(25,26)14-3-1-2-13(8-14)22(23)24/h1-8,10H,9H2,(H,19,20)
InChIKeyGCRHLYFRTBPAFK-UHFFFAOYSA-N
XLogP4.06
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.72
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201811
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]-4-propylbenzenesulfonamide
CID 22201819
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22204637
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22201790
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide
CID 22201824
N-[4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]sulfamoyl]phenyl]acetamide
CID 4560468
5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
CID 22201841
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22201853
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206103
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide
CID 22206113

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide (CID 22201837) is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1.
What is the InChIKey of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
The InChIKey is GCRHLYFRTBPAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4O4S/c17-15-10-21(9-11-4-6-12(18)7-5-11)19-16(15)20-27(25,26)14-3-1-2-13(8-14)22(23)24/h1-8,10H,9H2,(H,19,20).
What are the key properties of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide has a molecular weight of 471.72 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 22201837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).