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

C27H36N3O4S+ — CID 87721421

IUPAC1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
SMILESCC(NS(=O)(=O)c1ccccc1)[N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C27H36N3O4S/c1-21(29-35(32,33)25-17-11-6-12-18-25)30(2,3)20-24-19-28-26(34-24)27(31,22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4,6-8,11-14,17-19,21,23,29,31H,5,9-10,15-16,20H2,1-3H3/q+1/t21?,27-/m0/s1
InChIKeyFFUQNHLAKBHETJ-YQAGWJQESA-N
MW498.67 g/mol
LogP4.39
Rot. Bonds9

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

1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium (PubChem CID 87721421) has the molecular formula C27H36N3O4S+ and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium.

Molecular Properties

Compound Name1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
PubChem CID87721421
Molecular FormulaC27H36N3O4S+
Molecular Weight498.67 g/mol
Exact Mass498.24
IUPAC Name1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium
SMILESCC(NS(=O)(=O)c1ccccc1)[N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C27H36N3O4S/c1-21(29-35(32,33)25-17-11-6-12-18-25)30(2,3)20-24-19-28-26(34-24)27(31,22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4,6-8,11-14,17-19,21,23,29,31H,5,9-10,15-16,20H2,1-3H3/q+1/t21?,27-/m0/s1
InChIKeyFFUQNHLAKBHETJ-YQAGWJQESA-N
XLogP4.39
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The IUPAC name of 1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium (CID 87721421) is 1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium.
What is the SMILES notation for 1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The canonical SMILES for 1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium is CC(NS(=O)(=O)c1ccccc1)[N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of 1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
The InChIKey is FFUQNHLAKBHETJ-YQAGWJQESA-N. The full InChI is InChI=1S/C27H36N3O4S/c1-21(29-35(32,33)25-17-11-6-12-18-25)30(2,3)20-24-19-28-26(34-24)27(31,22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4,6-8,11-14,17-19,21,23,29,31H,5,9-10,15-16,20H2,1-3H3/q+1/t21?,27-/m0/s1.
What are the key properties of 1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium?
1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium has a molecular weight of 498.67 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonamido)ethyl-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-dimethylazanium is sourced from PubChem (CID 87721421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).