N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide

C20H27FN2O3S — CID 68548456

IUPACN-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H27FN2O3S/c1-5-14(2)19(20(24)15-6-10-17(11-7-15)23(3)4)22-27(25,26)18-12-8-16(21)9-13-18/h6-14,19-20,22,24H,5H2,1-4H3/t14-,19-,20?/m0/s1
InChIKeyGIKFQWULZBAHSL-VEUFKTSSSA-N
MW394.51 g/mol
LogP3.32
Rot. Bonds8

About N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide

N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 68548456) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID68548456
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC NameN-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H27FN2O3S/c1-5-14(2)19(20(24)15-6-10-17(11-7-15)23(3)4)22-27(25,26)18-12-8-16(21)9-13-18/h6-14,19-20,22,24H,5H2,1-4H3/t14-,19-,20?/m0/s1
InChIKeyGIKFQWULZBAHSL-VEUFKTSSSA-N
XLogP3.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide (CID 68548456) is N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(O)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is GIKFQWULZBAHSL-VEUFKTSSSA-N. The full InChI is InChI=1S/C20H27FN2O3S/c1-5-14(2)19(20(24)15-6-10-17(11-7-15)23(3)4)22-27(25,26)18-12-8-16(21)9-13-18/h6-14,19-20,22,24H,5H2,1-4H3/t14-,19-,20?/m0/s1.
What are the key properties of N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 394.51 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 68548456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).