(E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid

C18H19NO4S — CID 681533

IUPAC(E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)c1
InChIInChI=1S/C18H19NO4S/c1-12-9-13(2)18(14(3)10-12)24(22,23)19-16-6-4-5-15(11-16)7-8-17(20)21/h4-11,19H,1-3H3,(H,20,21)/b8-7+
InChIKeyMKFZMVNUDTUTER-BQYQJAHWSA-N
MW345.42 g/mol
LogP3.51
Rot. Bonds5

About (E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 681533) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID681533
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)c1
InChIInChI=1S/C18H19NO4S/c1-12-9-13(2)18(14(3)10-12)24(22,23)19-16-6-4-5-15(11-16)7-8-17(20)21/h4-11,19H,1-3H3,(H,20,21)/b8-7+
InChIKeyMKFZMVNUDTUTER-BQYQJAHWSA-N
XLogP3.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid (CID 681533) is (E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid is Cc1cc(C)c(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)c1.
What is the InChIKey of (E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is MKFZMVNUDTUTER-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-9-13(2)18(14(3)10-12)24(22,23)19-16-6-4-5-15(11-16)7-8-17(20)21/h4-11,19H,1-3H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 345.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 681533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).