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2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C24H25Cl2F3N4O6S — CID 69316659

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
SMILESCN(Cc1ccc(C2=NCCN2C(=O)O)cc1)C(=O)COCCN(C)S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H25Cl2F3N4O6S/c1-31(13-15-3-5-16(6-4-15)22-30-7-8-33(22)23(35)36)20(34)14-39-10-9-32(2)40(37,38)21-18(25)11-17(12-19(21)26)24(27,28)29/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,35,36)
InChIKeyOHQSVNTZCQNNTP-UHFFFAOYSA-N
MW625.45 g/mol
LogP4.05
Rot. Bonds10

About 2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69316659) has the molecular formula C24H25Cl2F3N4O6S and a molecular weight of 625.45 g/mol. Its IUPAC name is 2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
PubChem CID69316659
Molecular FormulaC24H25Cl2F3N4O6S
Molecular Weight625.45 g/mol
Exact Mass624.08
IUPAC Name2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
SMILESCN(Cc1ccc(C2=NCCN2C(=O)O)cc1)C(=O)COCCN(C)S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H25Cl2F3N4O6S/c1-31(13-15-3-5-16(6-4-15)22-30-7-8-33(22)23(35)36)20(34)14-39-10-9-32(2)40(37,38)21-18(25)11-17(12-19(21)26)24(27,28)29/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,35,36)
InChIKeyOHQSVNTZCQNNTP-UHFFFAOYSA-N
XLogP4.05
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of 2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69316659) is 2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for 2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is CN(Cc1ccc(C2=NCCN2C(=O)O)cc1)C(=O)COCCN(C)S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is OHQSVNTZCQNNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F3N4O6S/c1-31(13-15-3-5-16(6-4-15)22-30-7-8-33(22)23(35)36)20(34)14-39-10-9-32(2)40(37,38)21-18(25)11-17(12-19(21)26)24(27,28)29/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 625.45 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69316659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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