3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid

C15H19NO4S — CID 76907921

IUPAC3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESCc1cc(S(=O)(=O)N2CCC(C)C2)ccc1C=CC(=O)O
InChIInChI=1S/C15H19NO4S/c1-11-7-8-16(10-11)21(19,20)14-5-3-13(12(2)9-14)4-6-15(17)18/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyMOJBMNGOTTYAEM-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.12
Rot. Bonds4

About 3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid

3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid (PubChem CID 76907921) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
PubChem CID76907921
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESCc1cc(S(=O)(=O)N2CCC(C)C2)ccc1C=CC(=O)O
InChIInChI=1S/C15H19NO4S/c1-11-7-8-16(10-11)21(19,20)14-5-3-13(12(2)9-14)4-6-15(17)18/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyMOJBMNGOTTYAEM-UHFFFAOYSA-N
XLogP2.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 106919216
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)sulfonylpiperazine
CID 6499792
N-cyclopropyl-2-methyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28590479
4-methyl-1-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidine
CID 1087770
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907056
2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
CID 61226405
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid (CID 76907921) is 3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid is Cc1cc(S(=O)(=O)N2CCC(C)C2)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The InChIKey is MOJBMNGOTTYAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11-7-8-16(10-11)21(19,20)14-5-3-13(12(2)9-14)4-6-15(17)18/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76907921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).