CID 67807485

C27H29KNO7S — CID 67807485

IUPAC—
SMILESCOc1cc(CC(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)cc(OC)c1.[K]
InChIInChI=1S/C27H29NO7S.K/c1-17(2)19-5-8-23(9-6-19)36(30,31)28-27(29)24(20-7-10-25-26(14-20)35-16-34-25)13-18-11-21(32-3)15-22(12-18)33-4;/h5-12,14-15,17,24H,13,16H2,1-4H3,(H,28,29);
InChIKeyWWBUVOAKPHUJKG-UHFFFAOYSA-N
MW550.69 g/mol
LogP4.01
Rot. Bonds9

About CID 67807485

CID 67807485 (PubChem CID 67807485) has the molecular formula C27H29KNO7S and a molecular weight of 550.69 g/mol.

Molecular Properties

Compound NameCID 67807485
PubChem CID67807485
Molecular FormulaC27H29KNO7S
Molecular Weight550.69 g/mol
Exact Mass550.13
IUPAC Name—
SMILESCOc1cc(CC(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)cc(OC)c1.[K]
InChIInChI=1S/C27H29NO7S.K/c1-17(2)19-5-8-23(9-6-19)36(30,31)28-27(29)24(20-7-10-25-26(14-20)35-16-34-25)13-18-11-21(32-3)15-22(12-18)33-4;/h5-12,14-15,17,24H,13,16H2,1-4H3,(H,28,29);
InChIKeyWWBUVOAKPHUJKG-UHFFFAOYSA-N
XLogP4.01
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(3,5-dimethoxyphenyl)-N-(4-propylphenyl)sulfonylpropanamide
CID 160795777
potassium;2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonyl-3-(3-propoxyphenyl)propanamide;hydride
CID 173348454
3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
CID 67723017
dipotassium bis(4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoate)
CID 158335141
2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 67735366
dipotassium;4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]benzoic acid;hydride
CID 173331735
N-(4-iso-propylbenzenesulfonyl)-alpha-(4-carbomethoxy-2-n-propylphenoxy)-3,4-methylenedioxyphenylacetamide potassium salt
CID 86749852
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-[4-[2-(1,3-benzodioxol-5-yl)-3-oxo-3-[(4-propylphenyl)sulfonylamino]propyl]phenyl]benzoic acid
CID 160832583
2-(1,3-benzodioxol-5-yl)-2-[4-(methylsulfamoyl)-2-propylphenoxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 70281474
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7453372
2-(1,3-benzodioxol-5-yl)-2-[[6-(hydroxymethyl)-2-propyl-3-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 139783584

Frequently Asked Questions

What is the IUPAC name of CID 67807485?
The IUPAC name of CID 67807485 (CID 67807485) is not available.
What is the SMILES notation for CID 67807485?
The canonical SMILES for CID 67807485 is COc1cc(CC(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)cc(OC)c1.[K].
What is the InChIKey of CID 67807485?
The InChIKey is WWBUVOAKPHUJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7S.K/c1-17(2)19-5-8-23(9-6-19)36(30,31)28-27(29)24(20-7-10-25-26(14-20)35-16-34-25)13-18-11-21(32-3)15-22(12-18)33-4;/h5-12,14-15,17,24H,13,16H2,1-4H3,(H,28,29);.
What are the key properties of CID 67807485?
CID 67807485 has a molecular weight of 550.69 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67807485 is sourced from PubChem (CID 67807485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).