3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide

C23H30F3N3O2S — CID 167339892

IUPAC3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H30F3N3O2S/c1-16-15-20(32(30,31)28-17(2)18-11-13-29(3)14-12-18)9-10-21(16)27-22(23(24,25)26)19-7-5-4-6-8-19/h4-10,15,17-18,22,27-28H,11-14H2,1-3H3/t17-,22?/m1/s1
InChIKeyXGGDETQRLPJQHA-PLEWWHCXSA-N
MW469.57 g/mol
LogP4.72
Rot. Bonds7

About 3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide

3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide (PubChem CID 167339892) has the molecular formula C23H30F3N3O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide
PubChem CID167339892
Molecular FormulaC23H30F3N3O2S
Molecular Weight469.57 g/mol
Exact Mass469.20
IUPAC Name3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H30F3N3O2S/c1-16-15-20(32(30,31)28-17(2)18-11-13-29(3)14-12-18)9-10-21(16)27-22(23(24,25)26)19-7-5-4-6-8-19/h4-10,15,17-18,22,27-28H,11-14H2,1-3H3/t17-,22?/m1/s1
InChIKeyXGGDETQRLPJQHA-PLEWWHCXSA-N
XLogP4.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[(2-methylphenyl)methylamino]-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
CID 166926317
N-[2-methyl-4-[1-(1-methylpiperidin-4-yl)ethylsulfamoyl]phenyl]cycloheptanecarboxamide
CID 167339683
2-fluoro-6-methyl-N-[2-methyl-4-[1-(1-methylpiperidin-4-yl)ethylsulfamoyl]phenyl]benzamide
CID 175418860
2-methyl-N-[2-methyl-4-[[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]phenyl]benzamide
CID 167339875
tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339900
4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 52910601
N-[2-methyl-4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]phenyl]cyclohexanecarboxamide
CID 166926104
N-[2-methyl-4-(1-piperidin-4-ylethylsulfamoyl)phenyl]cyclohexanecarboxamide
CID 167339751
tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 166926312
N-[4-[1-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]ethylsulfamoyl]-2-methylphenyl]-2-methylbenzamide
CID 167340016
2-methyl-N-[2-methyl-4-[1-(oxan-4-yl)ethylsulfamoyl]phenyl]benzamide
CID 166925879
2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 167339972

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide (CID 167339892) is 3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide is Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide?
The InChIKey is XGGDETQRLPJQHA-PLEWWHCXSA-N. The full InChI is InChI=1S/C23H30F3N3O2S/c1-16-15-20(32(30,31)28-17(2)18-11-13-29(3)14-12-18)9-10-21(16)27-22(23(24,25)26)19-7-5-4-6-8-19/h4-10,15,17-18,22,27-28H,11-14H2,1-3H3/t17-,22?/m1/s1.
What are the key properties of 3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide?
3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide has a molecular weight of 469.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]-4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzenesulfonamide is sourced from PubChem (CID 167339892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).