(3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C14H18N2O6S — CID 120682169

IUPAC(3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)o1
InChIInChI=1S/C14H18N2O6S/c1-15-23(20,21)11-5-4-10(22-11)12(17)16-7-9-3-2-6-14(9,8-16)13(18)19/h4-5,9,15H,2-3,6-8H2,1H3,(H,18,19)/t9-,14+/m0/s1
InChIKeyULKHNTSPTMPSNB-LKFCYVNXSA-N
MW342.37 g/mol
LogP0.51
Rot. Bonds4

About (3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682169) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682169
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name(3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)o1
InChIInChI=1S/C14H18N2O6S/c1-15-23(20,21)11-5-4-10(22-11)12(17)16-7-9-3-2-6-14(9,8-16)13(18)19/h4-5,9,15H,2-3,6-8H2,1H3,(H,18,19)/t9-,14+/m0/s1
InChIKeyULKHNTSPTMPSNB-LKFCYVNXSA-N
XLogP0.51
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683793
(3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093217
5-[3-(hydroxymethyl)piperidine-1-carbonyl]-N-methylfuran-2-sulfonamide
CID 112531799
(3aS,6aR)-2-[(2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075163
1-[5-(methylsulfamoyl)furan-2-carbonyl]piperidine-4-carboxamide
CID 39896620
(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683185
5-[(3R)-3-[(1S)-1-aminoethyl]piperidine-1-carbonyl]-N-methylfuran-2-sulfonamide
CID 124592409
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,8aS)-2-acetyl-5-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124801011
(3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682338
(3aS,6aR)-2-[3-(furan-2-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683754
(3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095074

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682169) is (3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)o1.
What is the InChIKey of (3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ULKHNTSPTMPSNB-LKFCYVNXSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-15-23(20,21)11-5-4-10(22-11)12(17)16-7-9-3-2-6-14(9,8-16)13(18)19/h4-5,9,15H,2-3,6-8H2,1H3,(H,18,19)/t9-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).