2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid

C8H13N3O4S — CID 79373799

IUPAC2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid
SMILESCCn1cnc(S(=O)(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C8H13N3O4S/c1-3-11-4-7(9-6-11)16(14,15)10(2)5-8(12)13/h4,6H,3,5H2,1-2H3,(H,12,13)
InChIKeySJYNEMDTVFHCFZ-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.39
Rot. Bonds5

About 2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid

2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid (PubChem CID 79373799) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid
PubChem CID79373799
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid
SMILESCCn1cnc(S(=O)(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C8H13N3O4S/c1-3-11-4-7(9-6-11)16(14,15)10(2)5-8(12)13/h4,6H,3,5H2,1-2H3,(H,12,13)
InChIKeySJYNEMDTVFHCFZ-UHFFFAOYSA-N
XLogP-0.39
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid
CID 79373019
methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate
CID 79372792
1-ethyl-N-(2-hydroxy-3-methoxypropyl)-N-methylimidazole-4-sulfonamide
CID 79373739
1-ethyl-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylimidazole-4-sulfonamide
CID 114088856
1-ethyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide
CID 107483772
1-ethyl-N-methyl-N-(1H-pyrazol-4-ylmethyl)imidazole-4-sulfonamide
CID 79373569
5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79398082
3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
CID 79373798
1-ethyl-N-methyl-N-(2-piperazin-1-ylethyl)imidazole-4-sulfonamide
CID 79373044
1-ethyl-N-(3-hydroxyphenyl)-N-methylimidazole-4-sulfonamide
CID 103741682
2-[[2-[(1-ethylimidazol-4-yl)sulfonylamino]acetyl]amino]acetic acid
CID 79373274
N-(3,5-dimethoxyphenyl)-1-ethyl-N-methylimidazole-4-sulfonamide
CID 167969086

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid (CID 79373799) is 2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid is CCn1cnc(S(=O)(=O)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid?
The InChIKey is SJYNEMDTVFHCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-3-11-4-7(9-6-11)16(14,15)10(2)5-8(12)13/h4,6H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid?
2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid has a molecular weight of 247.28 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 79373799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).