3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid

C13H18N2O5S — CID 77035798

IUPAC3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(COC)NS(=O)(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C13H18N2O5S/c1-3-11(9-20-2)15-21(18,19)12-6-10(7-14-8-12)4-5-13(16)17/h4-8,11,15H,3,9H2,1-2H3,(H,16,17)
InChIKeyWJGWRDRJSGRWAQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.88
Rot. Bonds8

About 3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77035798) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77035798
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(COC)NS(=O)(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C13H18N2O5S/c1-3-11(9-20-2)15-21(18,19)12-6-10(7-14-8-12)4-5-13(16)17/h4-8,11,15H,3,9H2,1-2H3,(H,16,17)
InChIKeyWJGWRDRJSGRWAQ-UHFFFAOYSA-N
XLogP0.88
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(1-cyclopropylethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922893
3-[5-(cyclopropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922979
3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923016
3-[5-[(2-amino-2-oxoethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923030
3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922838
3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922859
(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 97301543
3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77075340
N-(1-methoxybutan-2-yl)-4-phenylbenzenesulfonamide
CID 3754148
N-(1-chloro-3-methoxypropan-2-yl)-5-fluoropyridine-3-sulfonamide
CID 106185548
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid (CID 77035798) is 3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid is CCC(COC)NS(=O)(=O)c1cncc(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is WJGWRDRJSGRWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-11(9-20-2)15-21(18,19)12-6-10(7-14-8-12)4-5-13(16)17/h4-8,11,15H,3,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77035798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).