1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine

C16H26N2O2S — CID 104969123

IUPAC1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)c1C
InChIInChI=1S/C16H26N2O2S/c1-12-7-5-8-13(2)18(12)21(19,20)16-10-6-9-15(11-17-4)14(16)3/h6,9-10,12-13,17H,5,7-8,11H2,1-4H3/t12-,13+
InChIKeyRDXQQZJVABXNGM-BETUJISGSA-N
MW310.46 g/mol
LogP2.67
Rot. Bonds4

About 1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine

1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine (PubChem CID 104969123) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine
PubChem CID104969123
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)c1C
InChIInChI=1S/C16H26N2O2S/c1-12-7-5-8-13(2)18(12)21(19,20)16-10-6-9-15(11-17-4)14(16)3/h6,9-10,12-13,17H,5,7-8,11H2,1-4H3/t12-,13+
InChIKeyRDXQQZJVABXNGM-BETUJISGSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide
CID 5226
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11349402
4-[1-(Methylamino)ethyl]benzene-1-sulfonamide
CID 4961836
3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10019263
3-(Fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10399576
3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11394776
2,4,5-trimethyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide
CID 700222
5-Isopropyl-2-methyl-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzenesulfonamide
CID 1085512
3,4-Dimethyl-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzenesulfonamide
CID 1085517
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
CID 583321
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 4794396
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 11674602

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine (CID 104969123) is 1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine is CNCc1cccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)c1C.
What is the InChIKey of 1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine?
The InChIKey is RDXQQZJVABXNGM-BETUJISGSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12-7-5-8-13(2)18(12)21(19,20)16-10-6-9-15(11-17-4)14(16)3/h6,9-10,12-13,17H,5,7-8,11H2,1-4H3/t12-,13+.
What are the key properties of 1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine?
1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine has a molecular weight of 310.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 104969123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).