2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide

C18H17FN4O2S — CID 151259506

IUPAC2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide
SMILESNC1C(=Cc2cccc(C=CS(N)(=O)=O)c2)C=NN1c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O2S/c19-16-4-6-17(7-5-16)23-18(20)15(12-22-23)11-14-3-1-2-13(10-14)8-9-26(21,24)25/h1-12,18H,20H2,(H2,21,24,25)
InChIKeyNUBDYXZBKBKBCI-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.26
Rot. Bonds4

About 2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide

2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide (PubChem CID 151259506) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide.

Molecular Properties

Compound Name2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide
PubChem CID151259506
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide
SMILESNC1C(=Cc2cccc(C=CS(N)(=O)=O)c2)C=NN1c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O2S/c19-16-4-6-17(7-5-16)23-18(20)15(12-22-23)11-14-3-1-2-13(10-14)8-9-26(21,24)25/h1-12,18H,20H2,(H2,21,24,25)
InChIKeyNUBDYXZBKBKBCI-UHFFFAOYSA-N
XLogP2.26
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide?
The IUPAC name of 2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide (CID 151259506) is 2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide.
What is the SMILES notation for 2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide?
The canonical SMILES for 2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide is NC1C(=Cc2cccc(C=CS(N)(=O)=O)c2)C=NN1c1ccc(F)cc1.
What is the InChIKey of 2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide?
The InChIKey is NUBDYXZBKBKBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c19-16-4-6-17(7-5-16)23-18(20)15(12-22-23)11-14-3-1-2-13(10-14)8-9-26(21,24)25/h1-12,18H,20H2,(H2,21,24,25).
What are the key properties of 2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide?
2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide has a molecular weight of 372.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-amino-2-(4-fluorophenyl)-3H-pyrazol-4-ylidene]methyl]phenyl]ethenesulfonamide is sourced from PubChem (CID 151259506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).