2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline

C13H15F2N3O2S — CID 107343317

IUPAC2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
SMILESC#CCN1CCN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1
InChIInChI=1S/C13H15F2N3O2S/c1-2-5-17-6-8-18(9-7-17)21(19,20)11-4-3-10(14)13(16)12(11)15/h1,3-4H,5-9,16H2
InChIKeyXMSAWMKXTVHMIY-UHFFFAOYSA-N
MW315.34 g/mol
LogP0.49
Rot. Bonds3

About 2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline

2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline (PubChem CID 107343317) has the molecular formula C13H15F2N3O2S and a molecular weight of 315.34 g/mol. Its IUPAC name is 2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
PubChem CID107343317
Molecular FormulaC13H15F2N3O2S
Molecular Weight315.34 g/mol
Exact Mass315.09
IUPAC Name2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
SMILESC#CCN1CCN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1
InChIInChI=1S/C13H15F2N3O2S/c1-2-5-17-6-8-18(9-7-17)21(19,20)11-4-3-10(14)13(16)12(11)15/h1,3-4H,5-9,16H2
InChIKeyXMSAWMKXTVHMIY-UHFFFAOYSA-N
XLogP0.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61140332
3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61138815
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 107343719
2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61139574
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol
CID 107403521
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline
CID 107343973
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline
CID 107343588
4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 107343955
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107342987
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503
1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 43556384

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline (CID 107343317) is 2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline is C#CCN1CCN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1.
What is the InChIKey of 2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The InChIKey is XMSAWMKXTVHMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2S/c1-2-5-17-6-8-18(9-7-17)21(19,20)11-4-3-10(14)13(16)12(11)15/h1,3-4H,5-9,16H2.
What are the key properties of 2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline has a molecular weight of 315.34 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 107343317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).