2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid

C17H19NO6S2 — CID 119181851

IUPAC2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCS(=O)(=O)CCCNC(=O)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C17H19NO6S2/c1-26(22,23)10-4-8-18-16(19)13-5-2-3-6-15(13)25-11-14-12(17(20)21)7-9-24-14/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyZZJXAYALAITUGI-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.43
Rot. Bonds9

About 2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid

2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 119181851) has the molecular formula C17H19NO6S2 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID119181851
Molecular FormulaC17H19NO6S2
Molecular Weight397.47 g/mol
Exact Mass397.07
IUPAC Name2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCS(=O)(=O)CCCNC(=O)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C17H19NO6S2/c1-26(22,23)10-4-8-18-16(19)13-5-2-3-6-15(13)25-11-14-12(17(20)21)7-9-24-14/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyZZJXAYALAITUGI-UHFFFAOYSA-N
XLogP2.43
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692043
2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179086
2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179308
2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119180062
2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182148
2-[[2-[ethyl(2-methylprop-2-enyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179361
2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182877
2-[[2-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119185074
2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692212
2-[2-(methylamino)ethyl]-N-(3-methylsulfonylpropyl)benzamide
CID 104547629
2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183986
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
CID 43244832

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 119181851) is 2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is CS(=O)(=O)CCCNC(=O)c1ccccc1SCc1occc1C(=O)O.
What is the InChIKey of 2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is ZZJXAYALAITUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S2/c1-26(22,23)10-4-8-18-16(19)13-5-2-3-6-15(13)25-11-14-12(17(20)21)7-9-24-14/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 119181851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).