5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline

C14H21FN2O3S — CID 114625577

IUPAC5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline
SMILESCOc1c(N)cc(S(=O)(=O)N2CCCC(C)C2C)cc1F
InChIInChI=1S/C14H21FN2O3S/c1-9-5-4-6-17(10(9)2)21(18,19)11-7-12(15)14(20-3)13(16)8-11/h7-10H,4-6,16H2,1-3H3
InChIKeyATIMVFGVCVZUAW-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.23
Rot. Bonds3

About 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline

5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline (PubChem CID 114625577) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline
PubChem CID114625577
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline
SMILESCOc1c(N)cc(S(=O)(=O)N2CCCC(C)C2C)cc1F
InChIInChI=1S/C14H21FN2O3S/c1-9-5-4-6-17(10(9)2)21(18,19)11-7-12(15)14(20-3)13(16)8-11/h7-10H,4-6,16H2,1-3H3
InChIKeyATIMVFGVCVZUAW-UHFFFAOYSA-N
XLogP2.23
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline
CID 114624899
[3-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984944
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-2-methylaniline
CID 79962249
3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline
CID 114624782
1-(3-amino-5-fluoro-4-methoxyphenyl)sulfonyl-3-cyclopropylazetidin-3-ol
CID 107212534
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82846493
[5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylphenyl]methanamine
CID 81428114
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
1-(2-fluorophenyl)sulfonyl-2,3-dimethylpiperidine
CID 62122855
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
CID 116791826
[4-(2,3-dimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 55040179
[4-(3-amino-5-fluoro-4-methoxyphenyl)sulfonylmorpholin-2-yl]methanol
CID 114625967

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline?
The IUPAC name of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline (CID 114625577) is 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline.
What is the SMILES notation for 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline?
The canonical SMILES for 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline is COc1c(N)cc(S(=O)(=O)N2CCCC(C)C2C)cc1F.
What is the InChIKey of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline?
The InChIKey is ATIMVFGVCVZUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-9-5-4-6-17(10(9)2)21(18,19)11-7-12(15)14(20-3)13(16)8-11/h7-10H,4-6,16H2,1-3H3.
What are the key properties of 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline?
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline has a molecular weight of 316.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline is sourced from PubChem (CID 114625577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).