(4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide

C14H21N3O4S — CID 97365527

IUPAC(4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21
InChIInChI=1S/C14H21N3O4S/c1-16(2)22(18,19)17-8-9-20-14-12(17)5-6-13(14)21-11-4-3-7-15-10-11/h3-4,7,10,12-14H,5-6,8-9H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyHKTOHRXVLKHQSE-BFHYXJOUSA-N
MW327.41 g/mol
LogP0.50
Rot. Bonds4

About (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide

(4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide (PubChem CID 97365527) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide.

Molecular Properties

Compound Name(4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide
PubChem CID97365527
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name(4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21
InChIInChI=1S/C14H21N3O4S/c1-16(2)22(18,19)17-8-9-20-14-12(17)5-6-13(14)21-11-4-3-7-15-10-11/h3-4,7,10,12-14H,5-6,8-9H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyHKTOHRXVLKHQSE-BFHYXJOUSA-N
XLogP0.50
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide?
The IUPAC name of (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide (CID 97365527) is (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide.
What is the SMILES notation for (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide?
The canonical SMILES for (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide is CN(C)S(=O)(=O)N1CCO[C@H]2[C@H](Oc3cccnc3)CC[C@@H]21.
What is the InChIKey of (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide?
The InChIKey is HKTOHRXVLKHQSE-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-16(2)22(18,19)17-8-9-20-14-12(17)5-6-13(14)21-11-4-3-7-15-10-11/h3-4,7,10,12-14H,5-6,8-9H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide?
(4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide has a molecular weight of 327.41 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-N,N-dimethyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-sulfonamide is sourced from PubChem (CID 97365527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).