(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide

C16H25N3O3S — CID 97421580

IUPAC(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C16H25N3O3S/c1-18(2)23(20,21)19-10-14-6-5-8-16(14,12-19)13-22-11-15-7-3-4-9-17-15/h3-4,7,9,14H,5-6,8,10-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyOBLICIGUXJXKOI-ZBFHGGJFSA-N
MW339.46 g/mol
LogP1.51
Rot. Bonds6

About (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide

(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide (PubChem CID 97421580) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide.

Molecular Properties

Compound Name(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide
PubChem CID97421580
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C16H25N3O3S/c1-18(2)23(20,21)19-10-14-6-5-8-16(14,12-19)13-22-11-15-7-3-4-9-17-15/h3-4,7,9,14H,5-6,8,10-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyOBLICIGUXJXKOI-ZBFHGGJFSA-N
XLogP1.51
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide?
The IUPAC name of (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide (CID 97421580) is (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide.
What is the SMILES notation for (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide?
The canonical SMILES for (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide is CN(C)S(=O)(=O)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide?
The InChIKey is OBLICIGUXJXKOI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-18(2)23(20,21)19-10-14-6-5-8-16(14,12-19)13-22-11-15-7-3-4-9-17-15/h3-4,7,9,14H,5-6,8,10-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide?
(3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide has a molecular weight of 339.46 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N,N-dimethyl-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-sulfonamide is sourced from PubChem (CID 97421580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).