2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid

C8H13N3O4S — CID 62374949

IUPAC2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1cn(C)cn1)C(=O)O
InChIInChI=1S/C8H13N3O4S/c1-3-6(8(12)13)10-16(14,15)7-4-11(2)5-9-7/h4-6,10H,3H2,1-2H3,(H,12,13)
InChIKeyXVXNGYZCBBKGGV-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.44
Rot. Bonds5

About 2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid

2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid (PubChem CID 62374949) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid
PubChem CID62374949
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1cn(C)cn1)C(=O)O
InChIInChI=1S/C8H13N3O4S/c1-3-6(8(12)13)10-16(14,15)7-4-11(2)5-9-7/h4-6,10H,3H2,1-2H3,(H,12,13)
InChIKeyXVXNGYZCBBKGGV-UHFFFAOYSA-N
XLogP-0.44
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 78989396
2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62675882
2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide
CID 55068751
2-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanoic acid
CID 55030199
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 146127624
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylimidazole-4-sulfonamide
CID 79256266
3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62374275
4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid
CID 107474612
N-(2-aminobutyl)-1-methylimidazole-4-sulfonamide
CID 63730763
N-(1-cyanobutyl)-1-methylimidazole-4-sulfonamide
CID 62374956
1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide
CID 115662679
N-[(2R)-1-aminohexan-2-yl]-1-methylimidazole-4-sulfonamide
CID 97225498

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid?
The IUPAC name of 2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid (CID 62374949) is 2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid is CCC(NS(=O)(=O)c1cn(C)cn1)C(=O)O.
What is the InChIKey of 2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid?
The InChIKey is XVXNGYZCBBKGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-3-6(8(12)13)10-16(14,15)7-4-11(2)5-9-7/h4-6,10H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid?
2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 62374949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).