4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide

C17H21F3N4O2S — CID 135318938

IUPAC4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(F)c(Cn2nc(C)c(C/C(F)=C/CN)c2C)cc1F
InChIInChI=1S/C17H21F3N4O2S/c1-10-14(7-13(18)4-5-21)11(2)24(23-10)9-12-6-16(20)17(8-15(12)19)27(25,26)22-3/h4,6,8,22H,5,7,9,21H2,1-3H3/b13-4-
InChIKeyMCPFONLNMKMOKE-PQMHYQBVSA-N
MW402.44 g/mol
LogP2.09
Rot. Bonds7

About 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide

4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide (PubChem CID 135318938) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide
PubChem CID135318938
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(F)c(Cn2nc(C)c(C/C(F)=C/CN)c2C)cc1F
InChIInChI=1S/C17H21F3N4O2S/c1-10-14(7-13(18)4-5-21)11(2)24(23-10)9-12-6-16(20)17(8-15(12)19)27(25,26)22-3/h4,6,8,22H,5,7,9,21H2,1-3H3/b13-4-
InChIKeyMCPFONLNMKMOKE-PQMHYQBVSA-N
XLogP2.09
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide with MolForge

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Related Compounds

TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylbenzenesulfonamide
CID 6499783
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-3,4-dimethylbenzenesulfonamide
CID 6499785
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
US9156811, Ddd99760
CID 58561256
US9156811, Ddd88191
CID 58561258
US9156811, Ddd99758
CID 58561292
US9156811, Ddd88559
CID 58561335
US9156811, Ddd99830
CID 117905351
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-4-methylbenzenesulfonamide
CID 6499784
4-fluoro-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 757080
1,3-dimethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6469875

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide (CID 135318938) is 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(F)c(Cn2nc(C)c(C/C(F)=C/CN)c2C)cc1F.
What is the InChIKey of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide?
The InChIKey is MCPFONLNMKMOKE-PQMHYQBVSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-10-14(7-13(18)4-5-21)11(2)24(23-10)9-12-6-16(20)17(8-15(12)19)27(25,26)22-3/h4,6,8,22H,5,7,9,21H2,1-3H3/b13-4-.
What are the key properties of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide?
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide has a molecular weight of 402.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 135318938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).