1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine

C15H23FN2O2S — CID 81427594

IUPAC1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCCCCC2)cc(C)c1F
InChIInChI=1S/C15H23FN2O2S/c1-12-9-14(10-13(11-17-2)15(12)16)21(19,20)18-7-5-3-4-6-8-18/h9-10,17H,3-8,11H2,1-2H3
InChIKeyNPEBZIJVTMPMMR-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.42
Rot. Bonds4

About 1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine

1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine (PubChem CID 81427594) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine
PubChem CID81427594
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCCCCC2)cc(C)c1F
InChIInChI=1S/C15H23FN2O2S/c1-12-9-14(10-13(11-17-2)15(12)16)21(19,20)18-7-5-3-4-6-8-18/h9-10,17H,3-8,11H2,1-2H3
InChIKeyNPEBZIJVTMPMMR-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317115
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine
CID 103541437
4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81434734
4-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-1,4-oxazepane
CID 81435742
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
[2-fluoro-3-methyl-5-(4-methylazepan-1-yl)sulfonylphenyl]methanamine
CID 81428280
(2-fluoro-3-methyl-5-thiomorpholin-4-ylsulfonylphenyl)methanol
CID 81435732
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088
N-(cyclobutylmethyl)-4-fluoro-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 81428132
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-3,3-dimethylpiperidine
CID 81427431
3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 106075398
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine
CID 81427396

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine (CID 81427594) is 1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CCCCCC2)cc(C)c1F.
What is the InChIKey of 1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine?
The InChIKey is NPEBZIJVTMPMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-12-9-14(10-13(11-17-2)15(12)16)21(19,20)18-7-5-3-4-6-8-18/h9-10,17H,3-8,11H2,1-2H3.
What are the key properties of 1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine?
1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine has a molecular weight of 314.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 81427594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).