2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline

C17H20FN3O2S — CID 10269278

IUPAC2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(S(=O)(=O)c3ccc(F)cc3)c(N)c2)CC1
InChIInChI=1S/C17H20FN3O2S/c1-20-8-10-21(11-9-20)14-4-7-17(16(19)12-14)24(22,23)15-5-2-13(18)3-6-15/h2-7,12H,8-11,19H2,1H3
InChIKeyXHSCZJDFITWEMC-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.99
Rot. Bonds3

About 2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline

2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline (PubChem CID 10269278) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline
PubChem CID10269278
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(S(=O)(=O)c3ccc(F)cc3)c(N)c2)CC1
InChIInChI=1S/C17H20FN3O2S/c1-20-8-10-21(11-9-20)14-4-7-17(16(19)12-14)24(22,23)15-5-2-13(18)3-6-15/h2-7,12H,8-11,19H2,1H3
InChIKeyXHSCZJDFITWEMC-UHFFFAOYSA-N
XLogP1.99
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylphenyl]-4-methylpiperazine
CID 141044251
2-amino-N-methyl-4-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 80645856
5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
CID 97046861
N-ethyl-N-[2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508984
2-(3,5-difluorophenyl)sulfonyl-N-methyl-5-(4-methylpiperazin-1-yl)aniline
CID 18508888
N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508923
2-(3,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-N-propylaniline
CID 18508983
2-ethyl-5-(4-methylpiperazin-1-yl)aniline
CID 39244247
3-(2,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-2H-indazole
CID 141167862
5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline
CID 176669325
2-methylsulfonyl-5-piperazin-1-ylaniline
CID 86607660
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(4-methylphenyl)sulfonylpyrimidin-4-amine
CID 53490643

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline (CID 10269278) is 2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline is CN1CCN(c2ccc(S(=O)(=O)c3ccc(F)cc3)c(N)c2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline?
The InChIKey is XHSCZJDFITWEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-20-8-10-21(11-9-20)14-4-7-17(16(19)12-14)24(22,23)15-5-2-13(18)3-6-15/h2-7,12H,8-11,19H2,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline?
2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline has a molecular weight of 349.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 10269278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).