2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C23H26Cl2N4O6S — CID 69317874

IUPAC2-[4-[[[2-[2-[(2,3-dichlorophenyl)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)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H26Cl2N4O6S/c1-27(14-16-6-8-17(9-7-16)22-26-10-11-29(22)23(31)32)20(30)15-35-13-12-28(2)36(33,34)19-5-3-4-18(24)21(19)25/h3-9H,10-15H2,1-2H3,(H,31,32)
InChIKeyJYULPDNILRMKIF-UHFFFAOYSA-N
MW557.46 g/mol
LogP3.03
Rot. Bonds10

About 2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69317874) has the molecular formula C23H26Cl2N4O6S and a molecular weight of 557.46 g/mol. Its IUPAC name is 2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
PubChem CID69317874
Molecular FormulaC23H26Cl2N4O6S
Molecular Weight557.46 g/mol
Exact Mass556.10
IUPAC Name2-[4-[[[2-[2-[(2,3-dichlorophenyl)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)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H26Cl2N4O6S/c1-27(14-16-6-8-17(9-7-16)22-26-10-11-29(22)23(31)32)20(30)15-35-13-12-28(2)36(33,34)19-5-3-4-18(24)21(19)25/h3-9H,10-15H2,1-2H3,(H,31,32)
InChIKeyJYULPDNILRMKIF-UHFFFAOYSA-N
XLogP3.03
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.46
LogP ≤ 53.03
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-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of 2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69317874) is 2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for 2-[4-[[[2-[2-[(2,3-dichlorophenyl)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)c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is JYULPDNILRMKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O6S/c1-27(14-16-6-8-17(9-7-16)22-26-10-11-29(22)23(31)32)20(30)15-35-13-12-28(2)36(33,34)19-5-3-4-18(24)21(19)25/h3-9H,10-15H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 557.46 g/mol, XLogP of 3.03, 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-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69317874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).