3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid

C14H20N2O4S — CID 76923016

IUPAC3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCC(CC)N(C)S(=O)(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C14H20N2O4S/c1-4-12(5-2)16(3)21(19,20)13-8-11(9-15-10-13)6-7-14(17)18/h6-10,12H,4-5H2,1-3H3,(H,17,18)
InChIKeyZCNPZFMGSXVTHZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.99
Rot. Bonds7

About 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid

3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 76923016) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID76923016
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCC(CC)N(C)S(=O)(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C14H20N2O4S/c1-4-12(5-2)16(3)21(19,20)13-8-11(9-15-10-13)6-7-14(17)18/h6-10,12H,4-5H2,1-3H3,(H,17,18)
InChIKeyZCNPZFMGSXVTHZ-UHFFFAOYSA-N
XLogP1.99
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922838
(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 97301543
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-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77035798
3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922859
(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 109375729
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-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909049
3-[5-(cyclopropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922979
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737

Frequently Asked Questions

What is the IUPAC name of 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid (CID 76923016) is 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid is CCC(CC)N(C)S(=O)(=O)c1cncc(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ZCNPZFMGSXVTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-12(5-2)16(3)21(19,20)13-8-11(9-15-10-13)6-7-14(17)18/h6-10,12H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76923016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).