(3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide

C21H32FN3O3S — CID 110137169

IUPAC(3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H32FN3O3S/c1-4-23(5-2)29(27,28)25-15-14-21(3)19(25)8-6-7-9-20(26)24(21)16-17-10-12-18(22)13-11-17/h10-13,19H,4-9,14-16H2,1-3H3/t19-,21-/m1/s1
InChIKeyUKSBVGTWLQWFJW-TZIWHRDSSA-N
MW425.57 g/mol
LogP3.15
Rot. Bonds6

About (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide

(3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide (PubChem CID 110137169) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 g/mol. Its IUPAC name is (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide.

Molecular Properties

Compound Name(3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide
PubChem CID110137169
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC Name(3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H32FN3O3S/c1-4-23(5-2)29(27,28)25-15-14-21(3)19(25)8-6-7-9-20(26)24(21)16-17-10-12-18(22)13-11-17/h10-13,19H,4-9,14-16H2,1-3H3/t19-,21-/m1/s1
InChIKeyUKSBVGTWLQWFJW-TZIWHRDSSA-N
XLogP3.15
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide?
The IUPAC name of (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide (CID 110137169) is (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide.
What is the SMILES notation for (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide?
The canonical SMILES for (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CC[C@]2(C)[C@H]1CCCCC(=O)N2Cc1ccc(F)cc1.
What is the InChIKey of (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide?
The InChIKey is UKSBVGTWLQWFJW-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c1-4-23(5-2)29(27,28)25-15-14-21(3)19(25)8-6-7-9-20(26)24(21)16-17-10-12-18(22)13-11-17/h10-13,19H,4-9,14-16H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide?
(3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide has a molecular weight of 425.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide is sourced from PubChem (CID 110137169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).