[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium

C28H38N3O5S+ — CID 59317044

IUPAC[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium
SMILESC[N+](C)(CCCOc1ccc(S(N)(=O)=O)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C28H38N3O5S/c1-31(2,18-9-19-35-24-14-16-26(17-15-24)37(29,33)34)21-25-20-30-27(36-25)28(32,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-6,10-11,14-17,20,23,32H,4,7-9,12-13,18-19,21H2,1-2H3,(H2,29,33,34)/q+1/t28-/m0/s1
InChIKeyMWCXYKSEEDMPEP-NDEPHWFRSA-N
MW528.70 g/mol
LogP4.18
Rot. Bonds11

About [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium (PubChem CID 59317044) has the molecular formula C28H38N3O5S+ and a molecular weight of 528.70 g/mol. Its IUPAC name is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium.

Molecular Properties

Compound Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium
PubChem CID59317044
Molecular FormulaC28H38N3O5S+
Molecular Weight528.70 g/mol
Exact Mass528.25
IUPAC Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium
SMILESC[N+](C)(CCCOc1ccc(S(N)(=O)=O)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C28H38N3O5S/c1-31(2,18-9-19-35-24-14-16-26(17-15-24)37(29,33)34)21-25-20-30-27(36-25)28(32,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-6,10-11,14-17,20,23,32H,4,7-9,12-13,18-19,21H2,1-2H3,(H2,29,33,34)/q+1/t28-/m0/s1
InChIKeyMWCXYKSEEDMPEP-NDEPHWFRSA-N
XLogP4.18
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium?
The IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium (CID 59317044) is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium.
What is the SMILES notation for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium?
The canonical SMILES for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium is C[N+](C)(CCCOc1ccc(S(N)(=O)=O)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium?
The InChIKey is MWCXYKSEEDMPEP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H38N3O5S/c1-31(2,18-9-19-35-24-14-16-26(17-15-24)37(29,33)34)21-25-20-30-27(36-25)28(32,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3,5-6,10-11,14-17,20,23,32H,4,7-9,12-13,18-19,21H2,1-2H3,(H2,29,33,34)/q+1/t28-/m0/s1.
What are the key properties of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium?
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium has a molecular weight of 528.70 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium is sourced from PubChem (CID 59317044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).