methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate

C12H14ClNO4S — CID 75466392

IUPACmethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO4S/c1-14(2)8-11(12(15)18-3)19(16,17)10-6-4-9(13)5-7-10/h4-8H,1-3H3/b11-8+
InChIKeyOWTCUPWKGKZOMK-DHZHZOJOSA-N
MW303.77 g/mol
LogP1.69
Rot. Bonds4

About methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate

methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate (PubChem CID 75466392) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
PubChem CID75466392
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Namemethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO4S/c1-14(2)8-11(12(15)18-3)19(16,17)10-6-4-9(13)5-7-10/h4-8H,1-3H3/b11-8+
InChIKeyOWTCUPWKGKZOMK-DHZHZOJOSA-N
XLogP1.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 171152170
methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
CID 75527600
(Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1483456
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
(2S)-N-(4-chlorophenyl)sulfonyl-2-[methoxy(methyl)amino]propanamide
CID 91382068
methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 127255917
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 101174198
(Z)-2-(4-chlorophenoxy)-3-(dimethylamino)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 121314240
methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 97032841
methyl 2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 131632855
methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate
CID 75527621

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
The IUPAC name of methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate (CID 75466392) is methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate is COC(=O)/C(=C\N(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
The InChIKey is OWTCUPWKGKZOMK-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-14(2)8-11(12(15)18-3)19(16,17)10-6-4-9(13)5-7-10/h4-8H,1-3H3/b11-8+.
What are the key properties of methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate?
methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate has a molecular weight of 303.77 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 75466392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).