(3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one

C18H26N2O3S — CID 176506994

IUPAC(3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESCN1C(=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC[C@@H]21
InChIInChI=1S/C18H26N2O3S/c1-18(2,3)14-5-7-15(8-6-14)24(22,23)20-10-9-16-13(12-20)11-17(21)19(16)4/h5-8,13,16H,9-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyYJGFCCFCWDMHBT-CJNGLKHVSA-N
MW350.48 g/mol
LogP2.23
Rot. Bonds2

About (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one

(3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (PubChem CID 176506994) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
PubChem CID176506994
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one
SMILESCN1C(=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC[C@@H]21
InChIInChI=1S/C18H26N2O3S/c1-18(2,3)14-5-7-15(8-6-14)24(22,23)20-10-9-16-13(12-20)11-17(21)19(16)4/h5-8,13,16H,9-12H2,1-4H3/t13-,16+/m1/s1
InChIKeyYJGFCCFCWDMHBT-CJNGLKHVSA-N
XLogP2.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one 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

1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
CID 2450240
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357145
(1,3-Dihydro-isoindol-2-yl)-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-methanone
CID 648766
N-isopropyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 978022
N-tert-butyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 1007879
4-(3-oxo-3-piperidin-1-ylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 1090373
1-[(4-Methylphenyl)sulfonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone
CID 2956144
1-[(4-Methylphenyl)sulfonyl]-5-(piperidin-1-ylcarbonyl)pyrrolidin-2-one
CID 2956252
N-methyl-N-[(2S)-2-methyl-2-phenyl-4-[1-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]butyl]benzenesulfonamide
CID 5275839
2-[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 16305491
2-[4-(4-Propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 16323853

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one (CID 176506994) is (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is CN1C(=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
The InChIKey is YJGFCCFCWDMHBT-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-18(2,3)14-5-7-15(8-6-14)24(22,23)20-10-9-16-13(12-20)11-17(21)19(16)4/h5-8,13,16H,9-12H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one?
(3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one has a molecular weight of 350.48 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(4-tert-butylphenyl)sulfonyl-1-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 176506994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).