1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine

C15H21FN2O2S — CID 106317115

IUPAC1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCC=C(C)C2)cc(C)c1F
InChIInChI=1S/C15H21FN2O2S/c1-11-5-4-6-18(10-11)21(19,20)14-7-12(2)15(16)13(8-14)9-17-3/h5,7-8,17H,4,6,9-10H2,1-3H3
InChIKeyWQAVCBDIDWOJRC-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.19
Rot. Bonds4

About 1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine

1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine (PubChem CID 106317115) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
PubChem CID106317115
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCC=C(C)C2)cc(C)c1F
InChIInChI=1S/C15H21FN2O2S/c1-11-5-4-6-18(10-11)21(19,20)14-7-12(2)15(16)13(8-14)9-17-3/h5,7-8,17H,4,6,9-10H2,1-3H3
InChIKeyWQAVCBDIDWOJRC-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine
CID 81427594
2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313363
1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317216
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine
CID 103541437
N-methyl-1-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106315326
1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317194
4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81434734
4-fluoro-N-hexan-3-yl-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055480
[3,4-difluoro-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317273
[5-bromo-2-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317050
N-(1-cyclobutylethyl)-4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106084928
N-methyl-2-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethanamine
CID 106315322

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine (CID 106317115) is 1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CCC=C(C)C2)cc(C)c1F.
What is the InChIKey of 1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
The InChIKey is WQAVCBDIDWOJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-11-5-4-6-18(10-11)21(19,20)14-7-12(2)15(16)13(8-14)9-17-3/h5,7-8,17H,4,6,9-10H2,1-3H3.
What are the key properties of 1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine?
1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine has a molecular weight of 312.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 106317115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).