3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid

C13H17FN2O4S — CID 76906743

IUPAC3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)N(C)S(=O)(=O)Nc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C13H17FN2O4S/c1-9(2)16(3)21(19,20)15-12-6-4-10(8-11(12)14)5-7-13(17)18/h4-9,15H,1-3H3,(H,17,18)
InChIKeyIVAMBCVFCMNAJK-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.92
Rot. Bonds6

About 3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid

3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 76906743) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
PubChem CID76906743
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)N(C)S(=O)(=O)Nc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C13H17FN2O4S/c1-9(2)16(3)21(19,20)15-12-6-4-10(8-11(12)14)5-7-13(17)18/h4-9,15H,1-3H3,(H,17,18)
InChIKeyIVAMBCVFCMNAJK-UHFFFAOYSA-N
XLogP1.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 109375031
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
CID 76906712
3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
(E)-3-[4-[ethyl(propan-2-yl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529873
3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid
CID 54971920
3-(4-benzamido-3-fluorophenyl)prop-2-enoic acid
CID 76907482
(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529793
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 109375048

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid (CID 76906743) is 3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid is CC(C)N(C)S(=O)(=O)Nc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is IVAMBCVFCMNAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-9(2)16(3)21(19,20)15-12-6-4-10(8-11(12)14)5-7-13(17)18/h4-9,15H,1-3H3,(H,17,18).
What are the key properties of 3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid?
3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 316.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).