N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide

C22H28N2O3S — CID 130474113

IUPACN-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C22H28N2O3S/c1-4-17(3)21(24-28(25,26)20-12-10-16(2)11-13-20)22-23-19(15-27-22)14-18-8-6-5-7-9-18/h5-13,17,19,21,24H,4,14-15H2,1-3H3/t17-,19-,21-/m0/s1
InChIKeyRSCQLLASSXLJDZ-CUWPLCDZSA-N
MW400.54 g/mol
LogP3.73
Rot. Bonds8

About N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide

N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide (PubChem CID 130474113) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide
PubChem CID130474113
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C22H28N2O3S/c1-4-17(3)21(24-28(25,26)20-12-10-16(2)11-13-20)22-23-19(15-27-22)14-18-8-6-5-7-9-18/h5-13,17,19,21,24H,4,14-15H2,1-3H3/t17-,19-,21-/m0/s1
InChIKeyRSCQLLASSXLJDZ-CUWPLCDZSA-N
XLogP3.73
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide (CID 130474113) is N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C1=N[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide?
The InChIKey is RSCQLLASSXLJDZ-CUWPLCDZSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-17(3)21(24-28(25,26)20-12-10-16(2)11-13-20)22-23-19(15-27-22)14-18-8-6-5-7-9-18/h5-13,17,19,21,24H,4,14-15H2,1-3H3/t17-,19-,21-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide?
N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide has a molecular weight of 400.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 130474113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).