(1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide

C14H17NO5S — CID 154841818

IUPAC(1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(S(=O)(=O)NC(=O)C2C[C@H]3CC(=O)[C@@H]2C3)c(C)o1
InChIInChI=1S/C14H17NO5S/c1-7-3-13(8(2)20-7)21(18,19)15-14(17)11-5-9-4-10(11)12(16)6-9/h3,9-11H,4-6H2,1-2H3,(H,15,17)/t9-,10+,11?/m0/s1
InChIKeyDMUNJTOQIISPBJ-MTULOOOASA-N
MW311.36 g/mol
LogP1.32
Rot. Bonds3

About (1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide

(1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154841818) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154841818
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(S(=O)(=O)NC(=O)C2C[C@H]3CC(=O)[C@@H]2C3)c(C)o1
InChIInChI=1S/C14H17NO5S/c1-7-3-13(8(2)20-7)21(18,19)15-14(17)11-5-9-4-10(11)12(16)6-9/h3,9-11H,4-6H2,1-2H3,(H,15,17)/t9-,10+,11?/m0/s1
InChIKeyDMUNJTOQIISPBJ-MTULOOOASA-N
XLogP1.32
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide (CID 154841818) is (1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(S(=O)(=O)NC(=O)C2C[C@H]3CC(=O)[C@@H]2C3)c(C)o1.
What is the InChIKey of (1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DMUNJTOQIISPBJ-MTULOOOASA-N. The full InChI is InChI=1S/C14H17NO5S/c1-7-3-13(8(2)20-7)21(18,19)15-14(17)11-5-9-4-10(11)12(16)6-9/h3,9-11H,4-6H2,1-2H3,(H,15,17)/t9-,10+,11?/m0/s1.
What are the key properties of (1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide?
(1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(2,5-dimethylfuran-3-yl)sulfonyl-6-oxobicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154841818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).