methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate

C20H21NO5S — CID 10883582

IUPACmethyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1CS(=O)(=O)c1ccc(C)cc1)NC(C)=O
InChIInChI=1S/C20H21NO5S/c1-14-8-10-18(11-9-14)27(24,25)13-17-7-5-4-6-16(17)12-19(20(23)26-3)21-15(2)22/h4-12H,13H2,1-3H3,(H,21,22)/b19-12+
InChIKeyTXKBAEWPIJYPLB-XDHOZWIPSA-N
MW387.46 g/mol
LogP2.62
Rot. Bonds6

About methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate

methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate (PubChem CID 10883582) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate
PubChem CID10883582
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1CS(=O)(=O)c1ccc(C)cc1)NC(C)=O
InChIInChI=1S/C20H21NO5S/c1-14-8-10-18(11-9-14)27(24,25)13-17-7-5-4-6-16(17)12-19(20(23)26-3)21-15(2)22/h4-12H,13H2,1-3H3,(H,21,22)/b19-12+
InChIKeyTXKBAEWPIJYPLB-XDHOZWIPSA-N
XLogP2.62
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.62
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

1-[(4-methylphenyl)sulfonylmethyl]-2-[(E)-2-phenylethenyl]benzene
CID 10882589
methyl (Z)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylprop-2-enoate
CID 24756036
methyl (Z)-2-acetamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180766
methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate
CID 76516738
trimethyl-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]silane
CID 14935093
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
2,4-dimethyl-N-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]aniline
CID 58287501
(Z)-2-acetamido-N-(2-ethyl-6-methylphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 17285918
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
methyl 2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 4066470
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate (CID 10883582) is methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate is COC(=O)/C(=C\c1ccccc1CS(=O)(=O)c1ccc(C)cc1)NC(C)=O.
What is the InChIKey of methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate?
The InChIKey is TXKBAEWPIJYPLB-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-8-10-18(11-9-14)27(24,25)13-17-7-5-4-6-16(17)12-19(20(23)26-3)21-15(2)22/h4-12H,13H2,1-3H3,(H,21,22)/b19-12+.
What are the key properties of methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate?
methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate has a molecular weight of 387.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetamido-3-[2-[(4-methylphenyl)sulfonylmethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 10883582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).