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

C28H36FN3O3S — CID 21078463

IUPACN-[(2S,3S)-1,1-bis[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)c1ccc(N(C)C)cc1
InChIInChI=1S/C28H36FN3O3S/c1-7-20(2)27(30-36(34,35)26-18-12-23(29)13-19-26)28(33,21-8-14-24(15-9-21)31(3)4)22-10-16-25(17-11-22)32(5)6/h8-20,27,30,33H,7H2,1-6H3/t20-,27-/m0/s1
InChIKeyIQUVFZKMUUCJSL-DCFHFQCYSA-N
MW513.68 g/mol
LogP4.59
Rot. Bonds10

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

N-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 21078463) has the molecular formula C28H36FN3O3S and a molecular weight of 513.68 g/mol. Its IUPAC name is N-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID21078463
Molecular FormulaC28H36FN3O3S
Molecular Weight513.68 g/mol
Exact Mass513.25
IUPAC NameN-[(2S,3S)-1,1-bis[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)c1ccc(N(C)C)cc1
InChIInChI=1S/C28H36FN3O3S/c1-7-20(2)27(30-36(34,35)26-18-12-23(29)13-19-26)28(33,21-8-14-24(15-9-21)31(3)4)22-10-16-25(17-11-22)32(5)6/h8-20,27,30,33H,7H2,1-6H3/t20-,27-/m0/s1
InChIKeyIQUVFZKMUUCJSL-DCFHFQCYSA-N
XLogP4.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide (CID 21078463) is N-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-1,1-bis[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)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is IQUVFZKMUUCJSL-DCFHFQCYSA-N. The full InChI is InChI=1S/C28H36FN3O3S/c1-7-20(2)27(30-36(34,35)26-18-12-23(29)13-19-26)28(33,21-8-14-24(15-9-21)31(3)4)22-10-16-25(17-11-22)32(5)6/h8-20,27,30,33H,7H2,1-6H3/t20-,27-/m0/s1.
What are the key properties of N-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
N-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 513.68 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1,1-bis[4-(dimethylamino)phenyl]-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 21078463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).