3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid

C14H17NO5S — CID 76930306

IUPAC3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCS(=O)(=O)CCCNC(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H17NO5S/c1-21(19,20)9-3-8-15-14(18)12-5-2-4-11(10-12)6-7-13(16)17/h2,4-7,10H,3,8-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyPWBHFXNLSVFSPK-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.95
Rot. Bonds7

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

3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 76930306) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID76930306
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCS(=O)(=O)CCCNC(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H17NO5S/c1-21(19,20)9-3-8-15-14(18)12-5-2-4-11(10-12)6-7-13(16)17/h2,4-7,10H,3,8-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyPWBHFXNLSVFSPK-UHFFFAOYSA-N
XLogP0.95
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide
CID 54904905
(E)-3-[2-methyl-5-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81460577
(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
CID 83203653
4-(3-methylsulfonylpropylcarbamoyl)phthalic acid
CID 20769742
3-[(E)-2-phenylethenyl]-N-propylbenzamide
CID 67215100
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 77061481
3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
CID 59745137
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375188
3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 77072917

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid (CID 76930306) is 3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid is CS(=O)(=O)CCCNC(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is PWBHFXNLSVFSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-21(19,20)9-3-8-15-14(18)12-5-2-4-11(10-12)6-7-13(16)17/h2,4-7,10H,3,8-9H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid?
3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76930306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).