3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid

C14H17NO5S — CID 77072917

IUPAC3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C14H17NO5S/c1-10-11(6-7-13(16)17)4-3-5-12(10)14(18)15-8-9-21(2,19)20/h3-7H,8-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyHRVASNRJTNDTER-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.87
Rot. Bonds6

About 3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid

3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 77072917) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID77072917
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C14H17NO5S/c1-10-11(6-7-13(16)17)4-3-5-12(10)14(18)15-8-9-21(2,19)20/h3-7H,8-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyHRVASNRJTNDTER-UHFFFAOYSA-N
XLogP0.87
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073029
(E)-3-[2-methyl-5-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81460577
(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83023500
3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 77073085
3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 77073031
2-hydroxy-3-methyl-N-(2-methylsulfonylethyl)benzamide
CID 54934799
2,3-difluoro-N-(2-methylsulfonylethyl)benzamide
CID 62650533
3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930306
3-[2-methyl-3-(oxan-4-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073069
3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073023
3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073019
2-methoxy-N-(2-methylsulfonylethyl)benzamide
CID 47230081

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid (CID 77072917) is 3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid is Cc1c(C=CC(=O)O)cccc1C(=O)NCCS(C)(=O)=O.
What is the InChIKey of 3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is HRVASNRJTNDTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-11(6-7-13(16)17)4-3-5-12(10)14(18)15-8-9-21(2,19)20/h3-7H,8-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid?
3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77072917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).