(2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H20N2O5S — CID 106334807

IUPAC(2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)S(=O)(=O)CCNC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-15(2)21(19,20)6-5-14-12(16)10-8-3-4-9(7-8)11(10)13(17)18/h3-4,8-11H,5-7H2,1-2H3,(H,14,16)(H,17,18)/t8?,9?,10-,11+/m0/s1
InChIKeyYMIWHPMPSMPXFR-WFBLGPOFSA-N
MW316.38 g/mol
LogP-0.48
Rot. Bonds6

About (2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 106334807) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID106334807
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name(2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)S(=O)(=O)CCNC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-15(2)21(19,20)6-5-14-12(16)10-8-3-4-9(7-8)11(10)13(17)18/h3-4,8-11H,5-7H2,1-2H3,(H,14,16)(H,17,18)/t8?,9?,10-,11+/m0/s1
InChIKeyYMIWHPMPSMPXFR-WFBLGPOFSA-N
XLogP-0.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113449938
(1R,2R,3R,4S)-2-N,3-N-dipropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 131880221
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
3-[(2-methylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113463671

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 106334807) is (2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(C)S(=O)(=O)CCNC(=O)[C@H]1C2C=CC(C2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YMIWHPMPSMPXFR-WFBLGPOFSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-15(2)21(19,20)6-5-14-12(16)10-8-3-4-9(7-8)11(10)13(17)18/h3-4,8-11H,5-7H2,1-2H3,(H,14,16)(H,17,18)/t8?,9?,10-,11+/m0/s1.
What are the key properties of (2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 106334807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).