N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide

C24H35NO5S — CID 101366737

IUPACN-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide
SMILESCCCCCC[C@H](O)CN(C[C@H](O)COc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H35NO5S/c1-3-4-5-7-10-21(26)17-25(31(28,29)24-15-13-20(2)14-16-24)18-22(27)19-30-23-11-8-6-9-12-23/h6,8-9,11-16,21-22,26-27H,3-5,7,10,17-19H2,1-2H3/t21-,22-/m0/s1
InChIKeyKPSMJCHYBBJNOU-VXKWHMMOSA-N
MW449.61 g/mol
LogP3.76
Rot. Bonds14

About N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide

N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide (PubChem CID 101366737) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide
PubChem CID101366737
Molecular FormulaC24H35NO5S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC NameN-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide
SMILESCCCCCC[C@H](O)CN(C[C@H](O)COc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H35NO5S/c1-3-4-5-7-10-21(26)17-25(31(28,29)24-15-13-20(2)14-16-24)18-22(27)19-30-23-11-8-6-9-12-23/h6,8-9,11-16,21-22,26-27H,3-5,7,10,17-19H2,1-2H3/t21-,22-/m0/s1
InChIKeyKPSMJCHYBBJNOU-VXKWHMMOSA-N
XLogP3.76
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-phenoxytetradecan-2-ol
CID 11609222
1-phenoxyheptan-2-ol
CID 12731443
[4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium
CID 16689390
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
4-fluoro-N-(2-hydroxy-3-phenoxypropyl)-N-methylbenzenesulfonamide
CID 122132161
tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate
CID 141168595
N-[4-[(2R)-2-hydroxy-3-(N-(4-methylphenyl)sulfonylanilino)propoxy]phenyl]-N-methylacetamide
CID 2140050
butyl-(2-hydroxy-3-phenoxypropyl)carbamic acid
CID 173251132
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
N-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4-methylbenzenesulfonamide
CID 71945528

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide (CID 101366737) is N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide is CCCCCC[C@H](O)CN(C[C@H](O)COc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide?
The InChIKey is KPSMJCHYBBJNOU-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H35NO5S/c1-3-4-5-7-10-21(26)17-25(31(28,29)24-15-13-20(2)14-16-24)18-22(27)19-30-23-11-8-6-9-12-23/h6,8-9,11-16,21-22,26-27H,3-5,7,10,17-19H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide?
N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide has a molecular weight of 449.61 g/mol, XLogP of 3.76, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101366737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).