(3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

C17H24N2O4S — CID 124914000

IUPAC(3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC)C[C@@H]3OCC[C@@H]32)cc1
InChIInChI=1S/C17H24N2O4S/c1-3-12-4-6-14(7-5-12)24(21,22)19-11-13(17(20)18-2)10-16-15(19)8-9-23-16/h4-7,13,15-16H,3,8-11H2,1-2H3,(H,18,20)/t13-,15+,16+/m1/s1
InChIKeyVCKJZPKXUIGRBI-KBMXLJTQSA-N
MW352.46 g/mol
LogP1.16
Rot. Bonds4

About (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

(3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 124914000) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID124914000
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC)C[C@@H]3OCC[C@@H]32)cc1
InChIInChI=1S/C17H24N2O4S/c1-3-12-4-6-14(7-5-12)24(21,22)19-11-13(17(20)18-2)10-16-15(19)8-9-23-16/h4-7,13,15-16H,3,8-11H2,1-2H3,(H,18,20)/t13-,15+,16+/m1/s1
InChIKeyVCKJZPKXUIGRBI-KBMXLJTQSA-N
XLogP1.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (CID 124914000) is (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is CCc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC)C[C@@H]3OCC[C@@H]32)cc1.
What is the InChIKey of (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is VCKJZPKXUIGRBI-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-3-12-4-6-14(7-5-12)24(21,22)19-11-13(17(20)18-2)10-16-15(19)8-9-23-16/h4-7,13,15-16H,3,8-11H2,1-2H3,(H,18,20)/t13-,15+,16+/m1/s1.
What are the key properties of (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-4-(4-ethylphenyl)sulfonyl-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 124914000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).