N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide

C18H15Cl2F2N3O2S — CID 22202286

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H15Cl2F2N3O2S/c1-10-18(24-28(26,27)17-6-4-13(21)8-16(17)22)11(2)25(23-10)9-12-3-5-14(19)15(20)7-12/h3-8,24H,9H2,1-2H3
InChIKeyMNOBCPRECIYCHS-UHFFFAOYSA-N
MW446.31 g/mol
LogP4.93
Rot. Bonds5

About N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 22202286) has the molecular formula C18H15Cl2F2N3O2S and a molecular weight of 446.31 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
PubChem CID22202286
Molecular FormulaC18H15Cl2F2N3O2S
Molecular Weight446.31 g/mol
Exact Mass445.02
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H15Cl2F2N3O2S/c1-10-18(24-28(26,27)17-6-4-13(21)8-16(17)22)11(2)25(23-10)9-12-3-5-14(19)15(20)7-12/h3-8,24H,9H2,1-2H3
InChIKeyMNOBCPRECIYCHS-UHFFFAOYSA-N
XLogP4.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22202918
2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22202034
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22202376
2,4-difluoro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 3775268
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-sulfonamide
CID 17022898
2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide
CID 22205236
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22205539
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22201978
4-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22205529
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide
CID 22206582
1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 107889706
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-phenylmethanesulfonamide
CID 22205547

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide (CID 22202286) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is MNOBCPRECIYCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F2N3O2S/c1-10-18(24-28(26,27)17-6-4-13(21)8-16(17)22)11(2)25(23-10)9-12-3-5-14(19)15(20)7-12/h3-8,24H,9H2,1-2H3.
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 446.31 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 22202286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).