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

C22H27NO5S — CID 75527582

IUPACmethyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate
SMILESCCOc1ccc(N/C=C(/C(=O)OC)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO5S/c1-6-28-18-11-9-17(10-12-18)23-15-20(21(24)27-5)29(25,26)19-13-7-16(8-14-19)22(2,3)4/h7-15,23H,6H2,1-5H3/b20-15-
InChIKeyKDMRZDDPBPZPCI-HKWRFOASSA-N
MW417.53 g/mol
LogP4.28
Rot. Bonds7

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

methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate (PubChem CID 75527582) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate
PubChem CID75527582
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Namemethyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate
SMILESCCOc1ccc(N/C=C(/C(=O)OC)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO5S/c1-6-28-18-11-9-17(10-12-18)23-15-20(21(24)27-5)29(25,26)19-13-7-16(8-14-19)22(2,3)4/h7-15,23H,6H2,1-5H3/b20-15-
InChIKeyKDMRZDDPBPZPCI-HKWRFOASSA-N
XLogP4.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.28
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-methoxyanilino)prop-2-enoate
CID 75527580
methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 53337108
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
CID 75527587
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
CID 75527600
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 75527644
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354
methyl (4-ethoxyphenyl)sulfonylformate
CID 117037047
2-(4-tert-butylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3278728
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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate (CID 75527582) is methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate is CCOc1ccc(N/C=C(/C(=O)OC)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate?
The InChIKey is KDMRZDDPBPZPCI-HKWRFOASSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-6-28-18-11-9-17(10-12-18)23-15-20(21(24)27-5)29(25,26)19-13-7-16(8-14-19)22(2,3)4/h7-15,23H,6H2,1-5H3/b20-15-.
What are the key properties of methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate?
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate has a molecular weight of 417.53 g/mol, XLogP of 4.28, 7 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-ethoxyanilino)prop-2-enoate is sourced from PubChem (CID 75527582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).