N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline

C18H18FN3O2S — CID 71656466

IUPACN-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline
SMILESCn1cc(-c2ccc(CNc3ccccc3S(C)(=O)=O)c(F)c2)cn1
InChIInChI=1S/C18H18FN3O2S/c1-22-12-15(11-21-22)13-7-8-14(16(19)9-13)10-20-17-5-3-4-6-18(17)25(2,23)24/h3-9,11-12,20H,10H2,1-2H3
InChIKeySSUVDRWATVDQIK-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.24
Rot. Bonds5

About N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline

N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline (PubChem CID 71656466) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline
PubChem CID71656466
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC NameN-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline
SMILESCn1cc(-c2ccc(CNc3ccccc3S(C)(=O)=O)c(F)c2)cn1
InChIInChI=1S/C18H18FN3O2S/c1-22-12-15(11-21-22)13-7-8-14(16(19)9-13)10-20-17-5-3-4-6-18(17)25(2,23)24/h3-9,11-12,20H,10H2,1-2H3
InChIKeySSUVDRWATVDQIK-UHFFFAOYSA-N
XLogP3.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline?
The IUPAC name of N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline (CID 71656466) is N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline is Cn1cc(-c2ccc(CNc3ccccc3S(C)(=O)=O)c(F)c2)cn1.
What is the InChIKey of N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline?
The InChIKey is SSUVDRWATVDQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-22-12-15(11-21-22)13-7-8-14(16(19)9-13)10-20-17-5-3-4-6-18(17)25(2,23)24/h3-9,11-12,20H,10H2,1-2H3.
What are the key properties of N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline?
N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline has a molecular weight of 359.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline is sourced from PubChem (CID 71656466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).