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

C12H12BrN3O4S — CID 107497958

IUPAC1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)c2ccc(Br)cc2)cn1
InChIInChI=1S/C12H12BrN3O4S/c13-9-1-3-10(4-2-9)21(19,20)15-5-6-16-7-11(12(17)18)14-8-16/h1-4,7-8,15H,5-6H2,(H,17,18)
InChIKeyKFFRCRAHDQCDGH-UHFFFAOYSA-N
MW374.22 g/mol
LogP1.32
Rot. Bonds6

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

1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107497958) has the molecular formula C12H12BrN3O4S and a molecular weight of 374.22 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
PubChem CID107497958
Molecular FormulaC12H12BrN3O4S
Molecular Weight374.22 g/mol
Exact Mass372.97
IUPAC Name1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)c2ccc(Br)cc2)cn1
InChIInChI=1S/C12H12BrN3O4S/c13-9-1-3-10(4-2-9)21(19,20)15-5-6-16-7-11(12(17)18)14-8-16/h1-4,7-8,15H,5-6H2,(H,17,18)
InChIKeyKFFRCRAHDQCDGH-UHFFFAOYSA-N
XLogP1.32
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4-methylphenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
CID 107498018
1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
CID 107497791
2-[(4-bromophenyl)sulfonylamino]ethylcarbamic acid
CID 68632814
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497035
1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496490
4-bromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]benzenesulfonamide
CID 71795219
4-bromo-N-[8-[(4-bromophenyl)sulfonylamino]octyl]benzenesulfonamide
CID 3544635
1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496698
1-[2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497186
1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498849
1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500519

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid (CID 107497958) is 1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNS(=O)(=O)c2ccc(Br)cc2)cn1.
What is the InChIKey of 1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is KFFRCRAHDQCDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4S/c13-9-1-3-10(4-2-9)21(19,20)15-5-6-16-7-11(12(17)18)14-8-16/h1-4,7-8,15H,5-6H2,(H,17,18).
What are the key properties of 1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 374.22 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).