1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid

C13H15N3O4S — CID 107497874

IUPAC1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)Cc2ccccc2)cn1
InChIInChI=1S/C13H15N3O4S/c17-13(18)12-8-16(10-14-12)7-6-15-21(19,20)9-11-4-2-1-3-5-11/h1-5,8,10,15H,6-7,9H2,(H,17,18)
InChIKeyCDOZPCFDGKEQLK-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.70
Rot. Bonds7

About 1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107497874) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107497874
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)Cc2ccccc2)cn1
InChIInChI=1S/C13H15N3O4S/c17-13(18)12-8-16(10-14-12)7-6-15-21(19,20)9-11-4-2-1-3-5-11/h1-5,8,10,15H,6-7,9H2,(H,17,18)
InChIKeyCDOZPCFDGKEQLK-UHFFFAOYSA-N
XLogP0.70
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(difluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107497760
1-[2-(3-methoxypropylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107498077
1-[2-[(4-methylphenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
CID 107498018
1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
CID 107497958
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497186
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107500327
1-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497236
1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496698
1-[2-[(6-fluoropyridine-2-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497359
1-[2-[(6-chloropyridine-2-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid (CID 107497874) is 1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNS(=O)(=O)Cc2ccccc2)cn1.
What is the InChIKey of 1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is CDOZPCFDGKEQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c17-13(18)12-8-16(10-14-12)7-6-15-21(19,20)9-11-4-2-1-3-5-11/h1-5,8,10,15H,6-7,9H2,(H,17,18).
What are the key properties of 1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).