2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid

C14H21N3O8S2 — CID 154601752

IUPAC2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid
SMILESCC(C)c1cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1
InChIInChI=1S/C14H21N3O8S2/c1-9(2)10-7-11(13(18)15-3-5-26(20,21)22)17-12(8-10)14(19)16-4-6-27(23,24)25/h7-9H,3-6H2,1-2H3,(H,15,18)(H,16,19)(H,20,21,22)(H,23,24,25)
InChIKeyVTDTZPIUMGLLCG-UHFFFAOYSA-N
MW423.47 g/mol
LogP-0.56
Rot. Bonds9

About 2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid

2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid (PubChem CID 154601752) has the molecular formula C14H21N3O8S2 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid
PubChem CID154601752
Molecular FormulaC14H21N3O8S2
Molecular Weight423.47 g/mol
Exact Mass423.08
IUPAC Name2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid
SMILESCC(C)c1cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1
InChIInChI=1S/C14H21N3O8S2/c1-9(2)10-7-11(13(18)15-3-5-26(20,21)22)17-12(8-10)14(19)16-4-6-27(23,24)25/h7-9H,3-6H2,1-2H3,(H,15,18)(H,16,19)(H,20,21,22)(H,23,24,25)
InChIKeyVTDTZPIUMGLLCG-UHFFFAOYSA-N
XLogP-0.56
TPSA179.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 146221367
6-methyl-4-propan-2-yl-N-propylpyridine-2-carboxamide
CID 142843630
6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 121285196
2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid
CID 87066334
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid
CID 90058831
6-bromo-N-(2-piperidin-4-ylethyl)-4-propan-2-ylpyridine-2-carboxamide
CID 166914872
2-[(2,2-diphenylacetyl)amino]ethanesulfonic acid
CID 7209593
2-[[6-(2-sulfoethylcarbamoyl)-4-[(E)-3,6,6-trimethyloct-4-en-3-yl]-2-pyridinyl]methylamino]ethanesulfonic acid
CID 153272086
2-[[4-[(E)-3,6-dimethyloct-4-en-3-yl]pyridine-2-carbonyl]amino]ethanesulfonic acid
CID 134350767
2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid
CID 88569635
2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
CID 155758744

Frequently Asked Questions

What is the IUPAC name of 2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid (CID 154601752) is 2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid is CC(C)c1cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1.
What is the InChIKey of 2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid?
The InChIKey is VTDTZPIUMGLLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O8S2/c1-9(2)10-7-11(13(18)15-3-5-26(20,21)22)17-12(8-10)14(19)16-4-6-27(23,24)25/h7-9H,3-6H2,1-2H3,(H,15,18)(H,16,19)(H,20,21,22)(H,23,24,25).
What are the key properties of 2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid?
2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid has a molecular weight of 423.47 g/mol, XLogP of -0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 154601752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).