2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

C24H31N3O3S — CID 171150384

IUPAC2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCCc1ccccc1S(=O)(=O)NC1CC2CN(Cc3ccccc3)CC2(C(=O)NC)C1
InChIInChI=1S/C24H31N3O3S/c1-3-19-11-7-8-12-22(19)31(29,30)26-21-13-20-16-27(15-18-9-5-4-6-10-18)17-24(20,14-21)23(28)25-2/h4-12,20-21,26H,3,13-17H2,1-2H3,(H,25,28)
InChIKeyXGUPSIZYTJEBLN-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.55
Rot. Bonds7

About 2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (PubChem CID 171150384) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
PubChem CID171150384
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCCc1ccccc1S(=O)(=O)NC1CC2CN(Cc3ccccc3)CC2(C(=O)NC)C1
InChIInChI=1S/C24H31N3O3S/c1-3-19-11-7-8-12-22(19)31(29,30)26-21-13-20-16-27(15-18-9-5-4-6-10-18)17-24(20,14-21)23(28)25-2/h4-12,20-21,26H,3,13-17H2,1-2H3,(H,25,28)
InChIKeyXGUPSIZYTJEBLN-UHFFFAOYSA-N
XLogP2.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579755
(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579735
N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide
CID 155881482
(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579743
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
(3aS,6aS)-2-(2-hydroxyethyl)-5-[[4-(methylsulfamoyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72872835
4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 113239305
(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 125231546
(3aR,6aR)-2-benzyl-5-cyclopropylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887898
N-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclopropanesulfonamide
CID 146073341

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The IUPAC name of 2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (CID 171150384) is 2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.
What is the SMILES notation for 2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The canonical SMILES for 2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is CCc1ccccc1S(=O)(=O)NC1CC2CN(Cc3ccccc3)CC2(C(=O)NC)C1.
What is the InChIKey of 2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The InChIKey is XGUPSIZYTJEBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-19-11-7-8-12-22(19)31(29,30)26-21-13-20-16-27(15-18-9-5-4-6-10-18)17-24(20,14-21)23(28)25-2/h4-12,20-21,26H,3,13-17H2,1-2H3,(H,25,28).
What are the key properties of 2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is sourced from PubChem (CID 171150384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).