N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide

C22H30N2O4S — CID 69367910

IUPACN-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide
SMILESC[C@@H]1CCC[C@H](C)N1C[C@H](O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H30N2O4S/c1-17-7-6-8-18(2)24(17)16-19(25)15-23-29(26,27)22-13-11-21(12-14-22)28-20-9-4-3-5-10-20/h3-5,9-14,17-19,23,25H,6-8,15-16H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyMLTRRNNKHYCISP-CEXWTWQISA-N
MW418.56 g/mol
LogP3.38
Rot. Bonds8

About N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide

N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide (PubChem CID 69367910) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide
PubChem CID69367910
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide
SMILESC[C@@H]1CCC[C@H](C)N1C[C@H](O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H30N2O4S/c1-17-7-6-8-18(2)24(17)16-19(25)15-23-29(26,27)22-13-11-21(12-14-22)28-20-9-4-3-5-10-20/h3-5,9-14,17-19,23,25H,6-8,15-16H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyMLTRRNNKHYCISP-CEXWTWQISA-N
XLogP3.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide (CID 69367910) is N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide is C[C@@H]1CCC[C@H](C)N1C[C@H](O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide?
The InChIKey is MLTRRNNKHYCISP-CEXWTWQISA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-17-7-6-8-18(2)24(17)16-19(25)15-23-29(26,27)22-13-11-21(12-14-22)28-20-9-4-3-5-10-20/h3-5,9-14,17-19,23,25H,6-8,15-16H2,1-2H3/t17-,18+,19-/m1/s1.
What are the key properties of N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide?
N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 69367910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).