N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide

C19H26FN3O3S — CID 56774295

IUPACN-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide
SMILESCN(C)Cc1cc(C[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)C2(C)C)no1
InChIInChI=1S/C19H26FN3O3S/c1-19(2)13(9-15-11-16(26-21-15)12-23(3)4)10-18(19)22-27(24,25)17-7-5-14(20)6-8-17/h5-8,11,13,18,22H,9-10,12H2,1-4H3/t13-,18+/m1/s1
InChIKeyDAGWLYVHNNRZHG-ACJLOTCBSA-N
MW395.50 g/mol
LogP2.81
Rot. Bonds7

About N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide

N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide (PubChem CID 56774295) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide
PubChem CID56774295
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC NameN-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide
SMILESCN(C)Cc1cc(C[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)C2(C)C)no1
InChIInChI=1S/C19H26FN3O3S/c1-19(2)13(9-15-11-16(26-21-15)12-23(3)4)10-18(19)22-27(24,25)17-7-5-14(20)6-8-17/h5-8,11,13,18,22H,9-10,12H2,1-4H3/t13-,18+/m1/s1
InChIKeyDAGWLYVHNNRZHG-ACJLOTCBSA-N
XLogP2.81
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide (CID 56774295) is N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide is CN(C)Cc1cc(C[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)C2(C)C)no1.
What is the InChIKey of N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide?
The InChIKey is DAGWLYVHNNRZHG-ACJLOTCBSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-19(2)13(9-15-11-16(26-21-15)12-23(3)4)10-18(19)22-27(24,25)17-7-5-14(20)6-8-17/h5-8,11,13,18,22H,9-10,12H2,1-4H3/t13-,18+/m1/s1.
What are the key properties of N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide?
N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide has a molecular weight of 395.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2,2-dimethylcyclobutyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 56774295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).