(1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H13N2O6S- — CID 11903133

IUPAC(1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)cc1
InChIInChI=1S/C14H14N2O6S/c15-23(20,21)8-3-1-7(2-4-8)16-13(17)11-9-5-6-10(22-9)12(11)14(18)19/h1-6,9-12H,(H,16,17)(H,18,19)(H2,15,20,21)/p-1/t9-,10+,11+,12+/m1/s1
InChIKeyBEPJNJTXJUEIDK-RHYQMDGZSA-M
MW337.33 g/mol
LogP-1.41
Rot. Bonds4

About (1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11903133) has the molecular formula C14H13N2O6S- and a molecular weight of 337.33 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11903133
Molecular FormulaC14H13N2O6S-
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name(1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)cc1
InChIInChI=1S/C14H14N2O6S/c15-23(20,21)8-3-1-7(2-4-8)16-13(17)11-9-5-6-10(22-9)12(11)14(18)19/h1-6,9-12H,(H,16,17)(H,18,19)(H2,15,20,21)/p-1/t9-,10+,11+,12+/m1/s1
InChIKeyBEPJNJTXJUEIDK-RHYQMDGZSA-M
XLogP-1.41
TPSA138.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962
(1R,2R,3S,4S)-3-[(4-phenoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390539
(1R,2S,3S,4R)-3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717119
(1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11879385
(1R,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100806182
(1R,2R,3S,4S)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389984
(1R,2R,3S,4S)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555574
(1R,2R,3R,4S)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1221588
(1S,2R,3S,4R)-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10707400
(1S,2S,3R,4R)-3-[(4-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7405574
3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162110
(1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11903017

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11903133) is (1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is NS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)cc1.
What is the InChIKey of (1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BEPJNJTXJUEIDK-RHYQMDGZSA-M. The full InChI is InChI=1S/C14H14N2O6S/c15-23(20,21)8-3-1-7(2-4-8)16-13(17)11-9-5-6-10(22-9)12(11)14(18)19/h1-6,9-12H,(H,16,17)(H,18,19)(H2,15,20,21)/p-1/t9-,10+,11+,12+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 337.33 g/mol, XLogP of -1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11903133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).