5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid

C17H22N2O6S — CID 119182153

IUPAC5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC2C(=O)NCC2CC=CCC2)o1
InChIInChI=1S/C17H22N2O6S/c20-16(18-11-12-5-2-1-3-6-12)13-7-4-10-19(13)26(23,24)15-9-8-14(25-15)17(21)22/h1-2,8-9,12-13H,3-7,10-11H2,(H,18,20)(H,21,22)
InChIKeyNCVBNSMIQVNIPY-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.60
Rot. Bonds6

About 5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid

5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid (PubChem CID 119182153) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
PubChem CID119182153
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC2C(=O)NCC2CC=CCC2)o1
InChIInChI=1S/C17H22N2O6S/c20-16(18-11-12-5-2-1-3-6-12)13-7-4-10-19(13)26(23,24)15-9-8-14(25-15)17(21)22/h1-2,8-9,12-13H,3-7,10-11H2,(H,18,20)(H,21,22)
InChIKeyNCVBNSMIQVNIPY-UHFFFAOYSA-N
XLogP1.60
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(cyclopentylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55653262
5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120695944
5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120692317
5-(2-methylpyrrolidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 54882569
5-[2-(3-methylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119184800
5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120550060
5-[2-(4-ethenylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120550136
5-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 60951906
N-(cyclopropylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 47158071
ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650936
5-[[[(2R)-1-propylsulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 129465976
1-[(1R)-cyclohex-3-en-1-yl]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]methanamine
CID 41236223

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid (CID 119182153) is 5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)N2CCCC2C(=O)NCC2CC=CCC2)o1.
What is the InChIKey of 5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The InChIKey is NCVBNSMIQVNIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c20-16(18-11-12-5-2-1-3-6-12)13-7-4-10-19(13)26(23,24)15-9-8-14(25-15)17(21)22/h1-2,8-9,12-13H,3-7,10-11H2,(H,18,20)(H,21,22).
What are the key properties of 5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 119182153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).