(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid

C10H12N2O4S — CID 97301543

IUPAC(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)S(=O)(=O)c1cncc(/C=C\C(=O)O)c1
InChIInChI=1S/C10H12N2O4S/c1-12(2)17(15,16)9-5-8(6-11-7-9)3-4-10(13)14/h3-7H,1-2H3,(H,13,14)/b4-3-
InChIKeyRTXSBTMWKUJVNJ-ARJAWSKDSA-N
MW256.28 g/mol
LogP0.43
Rot. Bonds4

About (Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid

(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 97301543) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is (Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID97301543
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)S(=O)(=O)c1cncc(/C=C\C(=O)O)c1
InChIInChI=1S/C10H12N2O4S/c1-12(2)17(15,16)9-5-8(6-11-7-9)3-4-10(13)14/h3-7H,1-2H3,(H,13,14)/b4-3-
InChIKeyRTXSBTMWKUJVNJ-ARJAWSKDSA-N
XLogP0.43
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922838
3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923016
3-[5-(dipropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76923082
(E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 115987040
3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922859
3-[5-(cyclopropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922979
3-[5-[(2-amino-2-oxoethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923030
3-[5-(1-cyclopropylethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922893
3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid
CID 76922913
(Z)-3-(5-fluoro-3-pyridinyl)prop-2-enoic acid
CID 97054332
3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77035798
3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77075340

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid (CID 97301543) is (Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid is CN(C)S(=O)(=O)c1cncc(/C=C\C(=O)O)c1.
What is the InChIKey of (Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RTXSBTMWKUJVNJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-12(2)17(15,16)9-5-8(6-11-7-9)3-4-10(13)14/h3-7H,1-2H3,(H,13,14)/b4-3-.
What are the key properties of (Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid?
(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 256.28 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 97301543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).