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

C21H25NO5S — CID 75527580

IUPACmethyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccc(OC)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-21(2,3)15-6-12-18(13-7-15)28(24,25)19(20(23)27-5)14-22-16-8-10-17(26-4)11-9-16/h6-14,22H,1-5H3/b19-14-
InChIKeyKFAAGJUVPGABFV-RGEXLXHISA-N
MW403.50 g/mol
LogP3.89
Rot. Bonds6

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

methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate (PubChem CID 75527580) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate
PubChem CID75527580
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namemethyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccc(OC)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-21(2,3)15-6-12-18(13-7-15)28(24,25)19(20(23)27-5)14-22-16-8-10-17(26-4)11-9-16/h6-14,22H,1-5H3/b19-14-
InChIKeyKFAAGJUVPGABFV-RGEXLXHISA-N
XLogP3.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoroanilino)prop-2-enoate
CID 75527587
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate
CID 75527582
methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 53337026
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 75527644
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 53337108
methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
CID 75527600
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 75527634
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
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-methoxyanilino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate (CID 75527580) is methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate is COC(=O)/C(=C/Nc1ccc(OC)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate?
The InChIKey is KFAAGJUVPGABFV-RGEXLXHISA-N. The full InChI is InChI=1S/C21H25NO5S/c1-21(2,3)15-6-12-18(13-7-15)28(24,25)19(20(23)27-5)14-22-16-8-10-17(26-4)11-9-16/h6-14,22H,1-5H3/b19-14-.
What are the key properties of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate?
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate has a molecular weight of 403.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate is sourced from PubChem (CID 75527580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).