(4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide

C16H30N2O4S — CID 124519797

IUPAC(4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC[C@@H]2OCCC[C@]2(COCC2CCC2)C1
InChIInChI=1S/C16H30N2O4S/c1-17(2)23(19,20)18-9-7-15-16(12-18,8-4-10-22-15)13-21-11-14-5-3-6-14/h14-15H,3-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyXGVNUBWUTUTJKW-JKSUJKDBSA-N
MW346.49 g/mol
LogP1.48
Rot. Bonds6

About (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide

(4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide (PubChem CID 124519797) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide.

Molecular Properties

Compound Name(4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
PubChem CID124519797
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC Name(4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC[C@@H]2OCCC[C@]2(COCC2CCC2)C1
InChIInChI=1S/C16H30N2O4S/c1-17(2)23(19,20)18-9-7-15-16(12-18,8-4-10-22-15)13-21-11-14-5-3-6-14/h14-15H,3-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyXGVNUBWUTUTJKW-JKSUJKDBSA-N
XLogP1.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide?
The IUPAC name of (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide (CID 124519797) is (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide.
What is the SMILES notation for (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide?
The canonical SMILES for (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide is CN(C)S(=O)(=O)N1CC[C@@H]2OCCC[C@]2(COCC2CCC2)C1.
What is the InChIKey of (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide?
The InChIKey is XGVNUBWUTUTJKW-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-17(2)23(19,20)18-9-7-15-16(12-18,8-4-10-22-15)13-21-11-14-5-3-6-14/h14-15H,3-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide?
(4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide has a molecular weight of 346.49 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide is sourced from PubChem (CID 124519797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).