[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine

C15H23FN2O2S — CID 81428280

IUPAC[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
SMILESCc1cc(S(=O)(=O)N2CCCC(C)CC2)cc(CN)c1F
InChIInChI=1S/C15H23FN2O2S/c1-11-4-3-6-18(7-5-11)21(19,20)14-8-12(2)15(16)13(9-14)10-17/h8-9,11H,3-7,10,17H2,1-2H3
InChIKeyVQDCVTDIJLVBLP-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.40
Rot. Bonds3

About [2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine

[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine (PubChem CID 81428280) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is [2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
PubChem CID81428280
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
SMILESCc1cc(S(=O)(=O)N2CCCC(C)CC2)cc(CN)c1F
InChIInChI=1S/C15H23FN2O2S/c1-11-4-3-6-18(7-5-11)21(19,20)14-8-12(2)15(16)13(9-14)10-17/h8-9,11H,3-7,10,17H2,1-2H3
InChIKeyVQDCVTDIJLVBLP-UHFFFAOYSA-N
XLogP2.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-fluoro-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 81435857
[2-fluoro-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
CID 63623393
[5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylphenyl]methanamine
CID 81428114
[2-chloro-3-fluoro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 81457801
1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-4-amine
CID 119959097
1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine
CID 81427594
[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 106919216
[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919435
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine
CID 81427396
1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959600
3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 106075398
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine
CID 81435413

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine?
The IUPAC name of [2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine (CID 81428280) is [2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine.
What is the SMILES notation for [2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine?
The canonical SMILES for [2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine is Cc1cc(S(=O)(=O)N2CCCC(C)CC2)cc(CN)c1F.
What is the InChIKey of [2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine?
The InChIKey is VQDCVTDIJLVBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-11-4-3-6-18(7-5-11)21(19,20)14-8-12(2)15(16)13(9-14)10-17/h8-9,11H,3-7,10,17H2,1-2H3.
What are the key properties of [2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine?
[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine has a molecular weight of 314.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine is sourced from PubChem (CID 81428280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).