1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium

C28H37N2O4S+ — CID 87721272

IUPAC1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
SMILESCCC([N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H37N2O4S/c1-4-26(35(32,33)25-18-12-7-13-19-25)30(2,3)21-24-20-29-27(34-24)28(31,22-14-8-5-9-15-22)23-16-10-6-11-17-23/h5,7-9,12-15,18-20,23,26,31H,4,6,10-11,16-17,21H2,1-3H3/q+1/t26?,28-/m0/s1
InChIKeyBHZOMXWKPKKZPK-RXBHZZDJSA-N
MW497.68 g/mol
LogP5.28
Rot. Bonds9

About 1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium

1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium (PubChem CID 87721272) has the molecular formula C28H37N2O4S+ and a molecular weight of 497.68 g/mol. Its IUPAC name is 1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium.

Molecular Properties

Compound Name1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
PubChem CID87721272
Molecular FormulaC28H37N2O4S+
Molecular Weight497.68 g/mol
Exact Mass497.25
IUPAC Name1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
SMILESCCC([N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H37N2O4S/c1-4-26(35(32,33)25-18-12-7-13-19-25)30(2,3)21-24-20-29-27(34-24)28(31,22-14-8-5-9-15-22)23-16-10-6-11-17-23/h5,7-9,12-15,18-20,23,26,31H,4,6,10-11,16-17,21H2,1-3H3/q+1/t26?,28-/m0/s1
InChIKeyBHZOMXWKPKKZPK-RXBHZZDJSA-N
XLogP5.28
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The IUPAC name of 1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium (CID 87721272) is 1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium.
What is the SMILES notation for 1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The canonical SMILES for 1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium is CCC([N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The InChIKey is BHZOMXWKPKKZPK-RXBHZZDJSA-N. The full InChI is InChI=1S/C28H37N2O4S/c1-4-26(35(32,33)25-18-12-7-13-19-25)30(2,3)21-24-20-29-27(34-24)28(31,22-14-8-5-9-15-22)23-16-10-6-11-17-23/h5,7-9,12-15,18-20,23,26,31H,4,6,10-11,16-17,21H2,1-3H3/q+1/t26?,28-/m0/s1.
What are the key properties of 1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium has a molecular weight of 497.68 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)propyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium is sourced from PubChem (CID 87721272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).