4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide

C21H27FN2O2S — CID 100696059

IUPAC4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)ccc1F
InChIInChI=1S/C21H27FN2O2S/c1-15-10-12-24(13-11-15)19-6-4-18(5-7-19)17(3)23-27(25,26)20-8-9-21(22)16(2)14-20/h4-9,14-15,17,23H,10-13H2,1-3H3/t17-/m0/s1
InChIKeyGAXIODMSAXETTH-KRWDZBQOSA-N
MW390.52 g/mol
LogP4.41
Rot. Bonds5

About 4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide

4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 100696059) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID100696059
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC Name4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)ccc1F
InChIInChI=1S/C21H27FN2O2S/c1-15-10-12-24(13-11-15)19-6-4-18(5-7-19)17(3)23-27(25,26)20-8-9-21(22)16(2)14-20/h4-9,14-15,17,23H,10-13H2,1-3H3/t17-/m0/s1
InChIKeyGAXIODMSAXETTH-KRWDZBQOSA-N
XLogP4.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 56921459
3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133234607
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733167
3-[(4-chlorophenyl)methyl]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753105
N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 100758927
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207640
N-methyl-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 43283904
methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate
CID 100606052
3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756428
4-methylsulfanyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 95397526
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897891
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 100694924

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide (CID 100696059) is 4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide is Cc1cc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is GAXIODMSAXETTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN2O2S/c1-15-10-12-24(13-11-15)19-6-4-18(5-7-19)17(3)23-27(25,26)20-8-9-21(22)16(2)14-20/h4-9,14-15,17,23H,10-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide?
4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 390.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 100696059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).