3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C30H37F3N4O5S — CID 163242964

IUPAC3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OCC(N)CC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C30H37F3N4O5S/c1-17(2)13-19-10-7-9-18(3)23(19)25-24(30(31,32)33)26(42-16-21(34)15-29(4,5)6)36-28(35-25)37-43(40,41)22-12-8-11-20(14-22)27(38)39/h7-12,14,17,21H,13,15-16,34H2,1-6H3,(H,38,39)(H,35,36,37)
InChIKeyFUUGIWHZVGOEDN-UHFFFAOYSA-N
MW622.71 g/mol
LogP6.31
Rot. Bonds11

About 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163242964) has the molecular formula C30H37F3N4O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163242964
Molecular FormulaC30H37F3N4O5S
Molecular Weight622.71 g/mol
Exact Mass622.24
IUPAC Name3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OCC(N)CC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C30H37F3N4O5S/c1-17(2)13-19-10-7-9-18(3)23(19)25-24(30(31,32)33)26(42-16-21(34)15-29(4,5)6)36-28(35-25)37-43(40,41)22-12-8-11-20(14-22)27(38)39/h7-12,14,17,21H,13,15-16,34H2,1-6H3,(H,38,39)(H,35,36,37)
InChIKeyFUUGIWHZVGOEDN-UHFFFAOYSA-N
XLogP6.31
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163242964) is 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(CC(C)C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OCC(N)CC(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is FUUGIWHZVGOEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O5S/c1-17(2)13-19-10-7-9-18(3)23(19)25-24(30(31,32)33)26(42-16-21(34)15-29(4,5)6)36-28(35-25)37-43(40,41)22-12-8-11-20(14-22)27(38)39/h7-12,14,17,21H,13,15-16,34H2,1-6H3,(H,38,39)(H,35,36,37).
What are the key properties of 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 622.71 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163242964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).