butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate

C19H21FN2O4S — CID 139262474

IUPACbutyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(F)ccc1N(C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C19H21FN2O4S/c1-3-4-13-26-19(23)11-8-15-14-16(20)9-10-17(15)22(2)27(24,25)18-7-5-6-12-21-18/h5-12,14H,3-4,13H2,1-2H3/b11-8+
InChIKeyCCRFUBHLXSMXNI-DHZHZOJOSA-N
MW392.45 g/mol
LogP3.40
Rot. Bonds8

About butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate

butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate (PubChem CID 139262474) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate
PubChem CID139262474
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Namebutyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(F)ccc1N(C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C19H21FN2O4S/c1-3-4-13-26-19(23)11-8-15-14-16(20)9-10-17(15)22(2)27(24,25)18-7-5-6-12-21-18/h5-12,14H,3-4,13H2,1-2H3/b11-8+
InChIKeyCCRFUBHLXSMXNI-DHZHZOJOSA-N
XLogP3.40
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359084
butyl (E)-3-[5-fluoro-2-(1-pyridin-2-ylsulfonylpropan-2-yl)phenyl]prop-2-enoate
CID 135066123
butyl (E)-3-(8-fluoro-9-pyridin-2-ylsulfonylcarbazol-1-yl)prop-2-enoate
CID 139262427
Methyl 3-(4-fluorophenyl)-4-(6-sulfamoyl-3-pyridinyl)cyclopenta-2,4-diene-1-carboxylate
CID 23370555
ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]pyridin-3-yl]prop-2-enoate
CID 59162631
ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate
CID 67059120
Ethyl 3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]pyridin-2-yl]prop-2-enoate
CID 67059121
ethyl (E)-3-[6-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 67289888
ethyl (E)-3-[4-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 67290802
ethyl (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 67291492
N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 67675039
Ethyl 3-[2-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate
CID 72234903

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate (CID 139262474) is butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1cc(F)ccc1N(C)S(=O)(=O)c1ccccn1.
What is the InChIKey of butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate?
The InChIKey is CCRFUBHLXSMXNI-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-3-4-13-26-19(23)11-8-15-14-16(20)9-10-17(15)22(2)27(24,25)18-7-5-6-12-21-18/h5-12,14H,3-4,13H2,1-2H3/b11-8+.
What are the key properties of butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate?
butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[5-fluoro-2-[methyl(pyridin-2-ylsulfonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 139262474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).