1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid

C11H12BrN3O4S2 — CID 107497791

IUPAC1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
SMILESCc1cc(S(=O)(=O)NCCn2cnc(C(=O)O)c2)sc1Br
InChIInChI=1S/C11H12BrN3O4S2/c1-7-4-9(20-10(7)12)21(18,19)14-2-3-15-5-8(11(16)17)13-6-15/h4-6,14H,2-3H2,1H3,(H,16,17)
InChIKeySEZULXDZJWYSAZ-UHFFFAOYSA-N
MW394.27 g/mol
LogP1.69
Rot. Bonds6

About 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid

1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107497791) has the molecular formula C11H12BrN3O4S2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
PubChem CID107497791
Molecular FormulaC11H12BrN3O4S2
Molecular Weight394.27 g/mol
Exact Mass392.95
IUPAC Name1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
SMILESCc1cc(S(=O)(=O)NCCn2cnc(C(=O)O)c2)sc1Br
InChIInChI=1S/C11H12BrN3O4S2/c1-7-4-9(20-10(7)12)21(18,19)14-2-3-15-5-8(11(16)17)13-6-15/h4-6,14H,2-3H2,1H3,(H,16,17)
InChIKeySEZULXDZJWYSAZ-UHFFFAOYSA-N
XLogP1.69
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid
CID 79997904
1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
CID 107497958
1-[2-[(4-methylphenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
CID 107498018
5-bromo-4-methyl-N-[2-(methylamino)ethyl]thiophene-2-sulfonamide;hydrochloride
CID 119972955
4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104936210
1-[2-(difluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107497760
1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107497874
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 79987643
5-bromo-4-methyl-N-(3-pyrazol-1-ylpropyl)thiophene-2-sulfonamide
CID 112697586
6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid
CID 79997899
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid
CID 104936772

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid (CID 107497791) is 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid is Cc1cc(S(=O)(=O)NCCn2cnc(C(=O)O)c2)sc1Br.
What is the InChIKey of 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is SEZULXDZJWYSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4S2/c1-7-4-9(20-10(7)12)21(18,19)14-2-3-15-5-8(11(16)17)13-6-15/h4-6,14H,2-3H2,1H3,(H,16,17).
What are the key properties of 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 394.27 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).