(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid

C13H17NO4S — CID 109375048

IUPAC(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1NS(=O)(=O)C(C)C
InChIInChI=1S/C13H17NO4S/c1-9(2)19(17,18)14-12-8-11(5-4-10(12)3)6-7-13(15)16/h4-9,14H,1-3H3,(H,15,16)/b7-6+
InChIKeyDCFOAUITUMEIRK-VOTSOKGWSA-N
MW283.35 g/mol
LogP2.24
Rot. Bonds5

About (E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid

(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid (PubChem CID 109375048) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
PubChem CID109375048
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1NS(=O)(=O)C(C)C
InChIInChI=1S/C13H17NO4S/c1-9(2)19(17,18)14-12-8-11(5-4-10(12)3)6-7-13(15)16/h4-9,14H,1-3H3,(H,15,16)/b7-6+
InChIKeyDCFOAUITUMEIRK-VOTSOKGWSA-N
XLogP2.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.24
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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Related Compounds

3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 68792993
(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
CID 94230901
methyl (E)-3-[3-(methanesulfonamido)-4-methylphenyl]prop-2-enoate
CID 59878672
N-(2,5-dimethylphenyl)propane-2-sulfonamide
CID 62997790
(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid
CID 83149473
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 109375031
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958
N,N,4-trimethyl-3-(propan-2-ylsulfonylamino)benzamide
CID 62999680
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid (CID 109375048) is (E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1NS(=O)(=O)C(C)C.
What is the InChIKey of (E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid?
The InChIKey is DCFOAUITUMEIRK-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(2)19(17,18)14-12-8-11(5-4-10(12)3)6-7-13(15)16/h4-9,14H,1-3H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).