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

C28H38BrN3O5S — CID 87449383

IUPAC[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide
SMILESC[N+](C)(CCCOc1ccc(S(N)(=O)=O)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.[Br-]
InChIInChI=1S/C28H38N3O5S.BrH/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);1H/q+1;/p-1/t28-;/m0./s1
InChIKeyZTUQNALRGZSXNT-JCOPYZAKSA-M
MW608.60 g/mol
LogP1.19
Rot. Bonds11

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

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide (PubChem CID 87449383) has the molecular formula C28H38BrN3O5S and a molecular weight of 608.60 g/mol. Its IUPAC name is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide.

Molecular Properties

Compound Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide
PubChem CID87449383
Molecular FormulaC28H38BrN3O5S
Molecular Weight608.60 g/mol
Exact Mass607.17
IUPAC Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide
SMILESC[N+](C)(CCCOc1ccc(S(N)(=O)=O)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.[Br-]
InChIInChI=1S/C28H38N3O5S.BrH/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);1H/q+1;/p-1/t28-;/m0./s1
InChIKeyZTUQNALRGZSXNT-JCOPYZAKSA-M
XLogP1.19
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.60
LogP ≤ 51.19
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 bromide?
The IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide (CID 87449383) is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide.
What is the SMILES notation for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide?
The canonical SMILES for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide is C[N+](C)(CCCOc1ccc(S(N)(=O)=O)cc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.[Br-].
What is the InChIKey of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide?
The InChIKey is ZTUQNALRGZSXNT-JCOPYZAKSA-M. The full InChI is InChI=1S/C28H38N3O5S.BrH/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);1H/q+1;/p-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 bromide?
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-(4-sulfamoylphenoxy)propyl]azanium bromide has a molecular weight of 608.60 g/mol, XLogP of 1.19, 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 bromide is sourced from PubChem (CID 87449383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).