3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide

C23H33N3O2S — CID 166926317

IUPAC3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
SMILESCc1ccccc1CNc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)cc1C
InChIInChI=1S/C23H33N3O2S/c1-17-7-5-6-8-21(17)16-24-23-10-9-22(15-18(23)2)29(27,28)25-19(3)20-11-13-26(4)14-12-20/h5-10,15,19-20,24-25H,11-14,16H2,1-4H3/t19-/m1/s1
InChIKeyNGIGLMRSSFPYHI-LJQANCHMSA-N
MW415.60 g/mol
LogP3.92
Rot. Bonds7

About 3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide

3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide (PubChem CID 166926317) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
PubChem CID166926317
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
SMILESCc1ccccc1CNc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)cc1C
InChIInChI=1S/C23H33N3O2S/c1-17-7-5-6-8-21(17)16-24-23-10-9-22(15-18(23)2)29(27,28)25-19(3)20-11-13-26(4)14-12-20/h5-10,15,19-20,24-25H,11-14,16H2,1-4H3/t19-/m1/s1
InChIKeyNGIGLMRSSFPYHI-LJQANCHMSA-N
XLogP3.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide (CID 166926317) is 3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide is Cc1ccccc1CNc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)cc1C.
What is the InChIKey of 3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide?
The InChIKey is NGIGLMRSSFPYHI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-17-7-5-6-8-21(17)16-24-23-10-9-22(15-18(23)2)29(27,28)25-19(3)20-11-13-26(4)14-12-20/h5-10,15,19-20,24-25H,11-14,16H2,1-4H3/t19-/m1/s1.
What are the key properties of 3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide?
3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide has a molecular weight of 415.60 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 166926317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).