4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide

C22H27ClF3N3O2S — CID 52910601

IUPAC4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCC(N(C)C[C@@H](NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C22H27ClF3N3O2S/c1-28-12-10-17(11-13-28)29(2)15-21(16-6-4-3-5-7-16)27-32(30,31)18-8-9-20(23)19(14-18)22(24,25)26/h3-9,14,17,21,27H,10-13,15H2,1-2H3/t21-/m1/s1
InChIKeyFAJRURZYDWZIAI-OAQYLSRUSA-N
MW489.99 g/mol
LogP4.40
Rot. Bonds7

About 4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 52910601) has the molecular formula C22H27ClF3N3O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID52910601
Molecular FormulaC22H27ClF3N3O2S
Molecular Weight489.99 g/mol
Exact Mass489.15
IUPAC Name4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCC(N(C)C[C@@H](NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C22H27ClF3N3O2S/c1-28-12-10-17(11-13-28)29(2)15-21(16-6-4-3-5-7-16)27-32(30,31)18-8-9-20(23)19(14-18)22(24,25)26/h3-9,14,17,21,27H,10-13,15H2,1-2H3/t21-/m1/s1
InChIKeyFAJRURZYDWZIAI-OAQYLSRUSA-N
XLogP4.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 52910601) is 4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide is CN1CCC(N(C)C[C@@H](NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FAJRURZYDWZIAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27ClF3N3O2S/c1-28-12-10-17(11-13-28)29(2)15-21(16-6-4-3-5-7-16)27-32(30,31)18-8-9-20(23)19(14-18)22(24,25)26/h3-9,14,17,21,27H,10-13,15H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 489.99 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 52910601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).