N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide

C22H28N4O4S — CID 146073198

IUPACN-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1C[C@H]2CN(C(=O)C3(c4ccccc4)CC3)C[C@@]2(c2nc(C)no2)C1
InChIInChI=1S/C22H28N4O4S/c1-3-31(28,29)25-18-11-17-13-26(14-22(17,12-18)19-23-15(2)24-30-19)20(27)21(9-10-21)16-7-5-4-6-8-16/h4-8,17-18,25H,3,9-14H2,1-2H3/t17-,18+,22-/m0/s1
InChIKeyLECMRKVHLBQNIM-SVMVAKDDSA-N
MW444.56 g/mol
LogP1.91
Rot. Bonds6

About N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide

N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide (PubChem CID 146073198) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide
PubChem CID146073198
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1C[C@H]2CN(C(=O)C3(c4ccccc4)CC3)C[C@@]2(c2nc(C)no2)C1
InChIInChI=1S/C22H28N4O4S/c1-3-31(28,29)25-18-11-17-13-26(14-22(17,12-18)19-23-15(2)24-30-19)20(27)21(9-10-21)16-7-5-4-6-8-16/h4-8,17-18,25H,3,9-14H2,1-2H3/t17-,18+,22-/m0/s1
InChIKeyLECMRKVHLBQNIM-SVMVAKDDSA-N
XLogP1.91
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide with MolForge

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Related Compounds

N-[(3aR,5R,6aR)-2-(1H-indole-4-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide
CID 146073184
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide
CID 146073037
N-[(3aR,5R,6aR)-2-(3-cyclopentylpropanoyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide
CID 146073034
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methanesulfonamide
CID 171149004
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
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]morpholine-4-sulfonamide
CID 171149001
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]-2-ethoxyacetamide
CID 146073257
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]quinoline-2-carboxamide
CID 146073016
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-pyridin-4-ylacetamide
CID 146073160
1-[(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]-3-propan-2-ylurea
CID 146073273
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide
CID 171148838
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-(3-fluorophenyl)acetamide
CID 146072926

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide?
The IUPAC name of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide (CID 146073198) is N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide?
The canonical SMILES for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1C[C@H]2CN(C(=O)C3(c4ccccc4)CC3)C[C@@]2(c2nc(C)no2)C1.
What is the InChIKey of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide?
The InChIKey is LECMRKVHLBQNIM-SVMVAKDDSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-3-31(28,29)25-18-11-17-13-26(14-22(17,12-18)19-23-15(2)24-30-19)20(27)21(9-10-21)16-7-5-4-6-8-16/h4-8,17-18,25H,3,9-14H2,1-2H3/t17-,18+,22-/m0/s1.
What are the key properties of N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide?
N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(1-phenylcyclopropanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]ethanesulfonamide is sourced from PubChem (CID 146073198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).