N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide

C16H10BrClFN5O3S — CID 22206128

IUPACN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1cccc2nonc12
InChIInChI=1S/C16H10BrClFN5O3S/c17-10-8-24(7-9-11(18)3-1-4-12(9)19)20-16(10)23-28(25,26)14-6-2-5-13-15(14)22-27-21-13/h1-6,8H,7H2,(H,20,23)
InChIKeyMKRKHIUMYNCEOT-UHFFFAOYSA-N
MW486.71 g/mol
LogP3.82
Rot. Bonds5

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22206128) has the molecular formula C16H10BrClFN5O3S and a molecular weight of 486.71 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22206128
Molecular FormulaC16H10BrClFN5O3S
Molecular Weight486.71 g/mol
Exact Mass484.94
IUPAC NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1cccc2nonc12
InChIInChI=1S/C16H10BrClFN5O3S/c17-10-8-24(7-9-11(18)3-1-4-12(9)19)20-16(10)23-28(25,26)14-6-2-5-13-15(14)22-27-21-13/h1-6,8H,7H2,(H,20,23)
InChIKeyMKRKHIUMYNCEOT-UHFFFAOYSA-N
XLogP3.82
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.71
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide 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-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-sulfonamide
CID 17022876
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206103
N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 2810583
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide
CID 22206113
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22201711
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19287405
N-(2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 3265280
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19287277
N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773615
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506854
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22206694
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397134

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 22206128) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide is O=S(=O)(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1cccc2nonc12.
What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is MKRKHIUMYNCEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClFN5O3S/c17-10-8-24(7-9-11(18)3-1-4-12(9)19)20-16(10)23-28(25,26)14-6-2-5-13-15(14)22-27-21-13/h1-6,8H,7H2,(H,20,23).
What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 486.71 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22206128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).