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

C20H20BrClFN3O2S — CID 22206113

IUPACN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)cc1
InChIInChI=1S/C20H20BrClFN3O2S/c1-2-3-5-14-8-10-15(11-9-14)29(27,28)25-20-17(21)13-26(24-20)12-16-18(22)6-4-7-19(16)23/h4,6-11,13H,2-3,5,12H2,1H3,(H,24,25)
InChIKeyDLONYZBRDHGOQD-UHFFFAOYSA-N
MW500.82 g/mol
LogP5.63
Rot. Bonds8

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

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide (PubChem CID 22206113) has the molecular formula C20H20BrClFN3O2S and a molecular weight of 500.82 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide
PubChem CID22206113
Molecular FormulaC20H20BrClFN3O2S
Molecular Weight500.82 g/mol
Exact Mass499.01
IUPAC NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)cc1
InChIInChI=1S/C20H20BrClFN3O2S/c1-2-3-5-14-8-10-15(11-9-14)29(27,28)25-20-17(21)13-26(24-20)12-16-18(22)6-4-7-19(16)23/h4,6-11,13H,2-3,5,12H2,1H3,(H,24,25)
InChIKeyDLONYZBRDHGOQD-UHFFFAOYSA-N
XLogP5.63
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206103
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22201819
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]butanamide
CID 19287405
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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22206128
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-butan-2-ylbenzenesulfonamide
CID 22201824
N-(1-benzyl-4-chloropyrazol-3-yl)-4-propylbenzenesulfonamide
CID 22207169
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-nitrobenzenesulfonamide
CID 22201837
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19287277

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide (CID 22206113) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)cc1.
What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide?
The InChIKey is DLONYZBRDHGOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClFN3O2S/c1-2-3-5-14-8-10-15(11-9-14)29(27,28)25-20-17(21)13-26(24-20)12-16-18(22)6-4-7-19(16)23/h4,6-11,13H,2-3,5,12H2,1H3,(H,24,25).
What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide?
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide has a molecular weight of 500.82 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-butylbenzenesulfonamide is sourced from PubChem (CID 22206113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).