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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Related Compounds

CID 447912
CID 447912
CID 10112384
CID 10112384
CID 24776332
CID 24776332
CID 16072077
CID 16072077
CID 24776331
CID 24776331
CID 24776333
CID 24776333
CID 24776334
CID 24776334
CID 24776340
CID 24776340
CID 12000645
CID 12000645
CID 16045371
CID 16045371
CID 16045596
CID 16045596
CID 20704150
CID 20704150

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).