methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate

C20H22FNO4S — CID 75527587

IUPACmethyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22FNO4S/c1-20(2,3)14-5-11-17(12-6-14)27(24,25)18(19(23)26-4)13-22-16-9-7-15(21)8-10-16/h5-13,22H,1-4H3/b18-13-
InChIKeyCTZAGNGSAWKNRN-AQTBWJFISA-N
MW391.46 g/mol
LogP4.02
Rot. Bonds5

About methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate

methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate (PubChem CID 75527587) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
PubChem CID75527587
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Namemethyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22FNO4S/c1-20(2,3)14-5-11-17(12-6-14)27(24,25)18(19(23)26-4)13-22-16-9-7-15(21)8-10-16/h5-13,22H,1-4H3/b18-13-
InChIKeyCTZAGNGSAWKNRN-AQTBWJFISA-N
XLogP4.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate
CID 75527580
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate
CID 75527582
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
methyl 2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 131632855
methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 97032841
methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
CID 75527600
methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate
CID 75527621
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 75527644
methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 53337108
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 75527634
N-[(Z)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 51419330
N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 5107933

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate (CID 75527587) is methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate is COC(=O)/C(=C/Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate?
The InChIKey is CTZAGNGSAWKNRN-AQTBWJFISA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-20(2,3)14-5-11-17(12-6-14)27(24,25)18(19(23)26-4)13-22-16-9-7-15(21)8-10-16/h5-13,22H,1-4H3/b18-13-.
What are the key properties of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate?
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate has a molecular weight of 391.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate is sourced from PubChem (CID 75527587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).