N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide

C24H32N2O4S — CID 44631498

IUPACN-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide
SMILESCOC[C@@H]1N=C(C(C)CCCCN(C)S(=O)(=O)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C24H32N2O4S/c1-19(12-10-11-17-26(2)31(27,28)21-15-8-5-9-16-21)24-25-22(18-29-3)23(30-24)20-13-6-4-7-14-20/h4-9,13-16,19,22-23H,10-12,17-18H2,1-3H3/t19?,22-,23-/m0/s1
InChIKeyMWHNCQKUWWVALO-MXQSGTKOSA-N
MW444.60 g/mol
LogP4.30
Rot. Bonds11

About N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide

N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide (PubChem CID 44631498) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide
PubChem CID44631498
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC NameN-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide
SMILESCOC[C@@H]1N=C(C(C)CCCCN(C)S(=O)(=O)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C24H32N2O4S/c1-19(12-10-11-17-26(2)31(27,28)21-15-8-5-9-16-21)24-25-22(18-29-3)23(30-24)20-13-6-4-7-14-20/h4-9,13-16,19,22-23H,10-12,17-18H2,1-3H3/t19?,22-,23-/m0/s1
InChIKeyMWHNCQKUWWVALO-MXQSGTKOSA-N
XLogP4.30
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-[[(2S,3S)-3-hydroxy-2,6-dimethylheptoxy]methyl]-N-methylbenzenesulfonamide
CID 76328757
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
CID 57102553
4-[4-Cyclohexyl-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfonamide
CID 59123677
4-[(Z)-but-1-enyl]benzenesulfonamide;4-[4-cyclohexyl-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfonamide;ethane
CID 160482389
4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]benzenesulfonyl chloride
CID 177965962
N-(2-Hydroxy-2-phenyl-ethyl)-4-methyl-benzenesulfonamide, N,O-dimethyl-
CID 91711154
N-[2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]benzenesulfonamide
CID 15319315
(2R,3S)-4-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylmorpholine
CID 44255358
(2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine
CID 56931791
(2S*,4S*,5R*,5'S*)-4-methyl-2-(3'-methyl-2'-isoxazolin-5'-yl)-5-phenyl-3-(toluene-4"-sulfonyl)oxazolidin
CID 100949917
[(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 101363103
2-[Methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101498741

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide (CID 44631498) is N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide is COC[C@@H]1N=C(C(C)CCCCN(C)S(=O)(=O)c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide?
The InChIKey is MWHNCQKUWWVALO-MXQSGTKOSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-19(12-10-11-17-26(2)31(27,28)21-15-8-5-9-16-21)24-25-22(18-29-3)23(30-24)20-13-6-4-7-14-20/h4-9,13-16,19,22-23H,10-12,17-18H2,1-3H3/t19?,22-,23-/m0/s1.
What are the key properties of N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide?
N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide has a molecular weight of 444.60 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]hexyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44631498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).