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

C20H24N2O4S — CID 135059528

IUPACbutyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1CN(C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C20H24N2O4S/c1-3-4-15-26-20(23)13-12-17-9-5-6-10-18(17)16-22(2)27(24,25)19-11-7-8-14-21-19/h5-14H,3-4,15-16H2,1-2H3/b13-12+
InChIKeyITNCBCFXJANKSB-OUKQBFOZSA-N
MW388.49 g/mol
LogP3.26
Rot. Bonds9

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

butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate (PubChem CID 135059528) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate
PubChem CID135059528
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namebutyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1CN(C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C20H24N2O4S/c1-3-4-15-26-20(23)13-12-17-9-5-6-10-18(17)16-22(2)27(24,25)19-11-7-8-14-21-19/h5-14H,3-4,15-16H2,1-2H3/b13-12+
InChIKeyITNCBCFXJANKSB-OUKQBFOZSA-N
XLogP3.26
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.26
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

methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate
CID 135064350
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
butyl (E)-3-(2-pyrrolo[2,3-b]pyridin-1-ylphenyl)prop-2-enoate
CID 132512074
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
CID 135014575
butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602
methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate
CID 132565321
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate (CID 135059528) is butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccccc1CN(C)S(=O)(=O)c1ccccn1.
What is the InChIKey of butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate?
The InChIKey is ITNCBCFXJANKSB-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-3-4-15-26-20(23)13-12-17-9-5-6-10-18(17)16-22(2)27(24,25)19-11-7-8-14-21-19/h5-14H,3-4,15-16H2,1-2H3/b13-12+.
What are the key properties of butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate?
butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate has a molecular weight of 388.49 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 135059528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).