(2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide

C17H24FN3O3S — CID 110136941

IUPAC(2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1c1ccccc1F
InChIInChI=1S/C17H24FN3O3S/c1-17-11-14(12-7-4-5-8-13(12)18)21(25(23,24)20(2)3)15(17)9-6-10-16(22)19-17/h4-5,7-8,14-15H,6,9-11H2,1-3H3,(H,19,22)/t14-,15-,17-/m0/s1
InChIKeyPIWJHDJHATZCLU-ZOBUZTSGSA-N
MW369.46 g/mol
LogP1.81
Rot. Bonds3

About (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide

(2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide (PubChem CID 110136941) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide.

Molecular Properties

Compound Name(2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide
PubChem CID110136941
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name(2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1c1ccccc1F
InChIInChI=1S/C17H24FN3O3S/c1-17-11-14(12-7-4-5-8-13(12)18)21(25(23,24)20(2)3)15(17)9-6-10-16(22)19-17/h4-5,7-8,14-15H,6,9-11H2,1-3H3,(H,19,22)/t14-,15-,17-/m0/s1
InChIKeyPIWJHDJHATZCLU-ZOBUZTSGSA-N
XLogP1.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-benzyl-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11417422
3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 45360919
2-ethyl-N-[(4-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
CID 110876452
3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 45360902
(2R,3aS,8aS)-1,2-dibenzyl-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 84223984
2-Ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
CID 91919453
3-[(2S,5aS,8aR)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 45360925
(2S,3aR,8aS)-2-(2-fluorophenyl)-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 110137566
(5AR,8AR)-7-(4-Isopropylbenzyl)octahydropyrrolo[3,4-B]azepin-2(1H)-one
CID 137961899
(5AR,8AR)-1-(3-Fluorobenzyl)-N-isopropyl-2-oxooctahydropyrrolo[3,4-B]azepine-7(1H)-carboxamide
CID 137961954
(4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
CID 71056544
9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90219401

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide?
The IUPAC name of (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide (CID 110136941) is (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide.
What is the SMILES notation for (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide?
The canonical SMILES for (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide is CN(C)S(=O)(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1c1ccccc1F.
What is the InChIKey of (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide?
The InChIKey is PIWJHDJHATZCLU-ZOBUZTSGSA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-17-11-14(12-7-4-5-8-13(12)18)21(25(23,24)20(2)3)15(17)9-6-10-16(22)19-17/h4-5,7-8,14-15H,6,9-11H2,1-3H3,(H,19,22)/t14-,15-,17-/m0/s1.
What are the key properties of (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide?
(2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide has a molecular weight of 369.46 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aS)-2-(2-fluorophenyl)-N,N,3a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepine-1-sulfonamide is sourced from PubChem (CID 110136941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).