(1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H18N2O6S — CID 27519240

IUPAC(1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C15H18N2O6S/c1-16-24(21,22)9-4-2-8(3-5-9)17-14(18)12-10-6-7-11(23-10)13(12)15(19)20/h2-5,10-13,16H,6-7H2,1H3,(H,17,18)(H,19,20)/t10-,11+,12-,13-/m0/s1
InChIKeySKPXLYIJNUECJT-RNJOBUHISA-N
MW354.38 g/mol
LogP0.41
Rot. Bonds5

About (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 27519240) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID27519240
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name(1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C15H18N2O6S/c1-16-24(21,22)9-4-2-8(3-5-9)17-14(18)12-10-6-7-11(23-10)13(12)15(19)20/h2-5,10-13,16H,6-7H2,1H3,(H,17,18)(H,19,20)/t10-,11+,12-,13-/m0/s1
InChIKeySKPXLYIJNUECJT-RNJOBUHISA-N
XLogP0.41
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
3-[(4-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 13140869
(1S,2R,3S,4R)-3-[(4-carbamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706423
(1S,4R)-3-[(4-ethenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52943121
3-[[4-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 13140857
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557980
(1R,2R,3S,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557756
3-[[4-(difluoromethoxy)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6465170

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 27519240) is (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CNS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2O3)cc1.
What is the InChIKey of (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SKPXLYIJNUECJT-RNJOBUHISA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-16-24(21,22)9-4-2-8(3-5-9)17-14(18)12-10-6-7-11(23-10)13(12)15(19)20/h2-5,10-13,16H,6-7H2,1H3,(H,17,18)(H,19,20)/t10-,11+,12-,13-/m0/s1.
What are the key properties of (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 354.38 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[[4-(methylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 27519240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).