3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H18N2O5S — CID 43546070

IUPAC3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCS(=O)(=O)NCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-20(18,19)14-5-4-13-11(15)9-7-2-3-8(6-7)10(9)12(16)17/h2-3,7-10,14H,4-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyOBPDUJIUPFQHBM-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.83
Rot. Bonds6

About 3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 43546070) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID43546070
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCS(=O)(=O)NCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-20(18,19)14-5-4-13-11(15)9-7-2-3-8(6-7)10(9)12(16)17/h2-3,7-10,14H,4-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyOBPDUJIUPFQHBM-UHFFFAOYSA-N
XLogP-0.83
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 43546070) is 3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CS(=O)(=O)NCCNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OBPDUJIUPFQHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-20(18,19)14-5-4-13-11(15)9-7-2-3-8(6-7)10(9)12(16)17/h2-3,7-10,14H,4-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of -0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methanesulfonamido)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 43546070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).