N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide

C19H28N2O5S — CID 146118451

IUPACN-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide
SMILESCOc1ccc(CN2C(=O)C[C@H]3[C@H](CNS(C)(=O)=O)[C@@H](C)C[C@H]32)c(OC)c1
InChIInChI=1S/C19H28N2O5S/c1-12-7-17-15(16(12)10-20-27(4,23)24)9-19(22)21(17)11-13-5-6-14(25-2)8-18(13)26-3/h5-6,8,12,15-17,20H,7,9-11H2,1-4H3/t12-,15-,16+,17+/m0/s1
InChIKeyFKEPIVRSIOHZMB-KKBVYLPWSA-N
MW396.51 g/mol
LogP1.63
Rot. Bonds7

About N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide

N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide (PubChem CID 146118451) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide
PubChem CID146118451
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC NameN-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide
SMILESCOc1ccc(CN2C(=O)C[C@H]3[C@H](CNS(C)(=O)=O)[C@@H](C)C[C@H]32)c(OC)c1
InChIInChI=1S/C19H28N2O5S/c1-12-7-17-15(16(12)10-20-27(4,23)24)9-19(22)21(17)11-13-5-6-14(25-2)8-18(13)26-3/h5-6,8,12,15-17,20H,7,9-11H2,1-4H3/t12-,15-,16+,17+/m0/s1
InChIKeyFKEPIVRSIOHZMB-KKBVYLPWSA-N
XLogP1.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-methoxyacetamide
CID 146118435
N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-phenylacetamide
CID 146118443
2-[2-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-2-oxoethoxy]acetic acid
CID 146118473
1-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-3-(3-methoxyphenyl)urea
CID 146118461
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
CID 124567118
(4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-3,4-dihydropyridin-2-one
CID 102049603
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367
4-(2-diazoacetyl)-1-[(2,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 54501513
N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
CID 103611740
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-(methoxymethyl)-3-methylazetidin-2-one
CID 118485372
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide (CID 146118451) is N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide is COc1ccc(CN2C(=O)C[C@H]3[C@H](CNS(C)(=O)=O)[C@@H](C)C[C@H]32)c(OC)c1.
What is the InChIKey of N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide?
The InChIKey is FKEPIVRSIOHZMB-KKBVYLPWSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-12-7-17-15(16(12)10-20-27(4,23)24)9-19(22)21(17)11-13-5-6-14(25-2)8-18(13)26-3/h5-6,8,12,15-17,20H,7,9-11H2,1-4H3/t12-,15-,16+,17+/m0/s1.
What are the key properties of N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide?
N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide has a molecular weight of 396.51 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 146118451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).