N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide

C20H27FN4O4S — CID 176725552

IUPACN-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
SMILESCc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)N2CC3CCCC3C2)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C20H27FN4O4S/c1-11-7-8-16(21)17(12(11)2)13(3)18(19-22-23-20(26)29-19)24-30(27,28)25-9-14-5-4-6-15(14)10-25/h7-8,13-15,18,24H,4-6,9-10H2,1-3H3,(H,23,26)/t13-,14?,15?,18+/m1/s1
InChIKeyPEBBLPXJHJTSSF-RMYJWEKJSA-N
MW438.53 g/mol
LogP2.53
Rot. Bonds6

About N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide

N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide (PubChem CID 176725552) has the molecular formula C20H27FN4O4S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
PubChem CID176725552
Molecular FormulaC20H27FN4O4S
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC NameN-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
SMILESCc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)N2CC3CCCC3C2)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C20H27FN4O4S/c1-11-7-8-16(21)17(12(11)2)13(3)18(19-22-23-20(26)29-19)24-30(27,28)25-9-14-5-4-6-15(14)10-25/h7-8,13-15,18,24H,4-6,9-10H2,1-3H3,(H,23,26)/t13-,14?,15?,18+/m1/s1
InChIKeyPEBBLPXJHJTSSF-RMYJWEKJSA-N
XLogP2.53
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide?
The IUPAC name of N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide (CID 176725552) is N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide?
The canonical SMILES for N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide is Cc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)N2CC3CCCC3C2)c2n[nH]c(=O)o2)c1C.
What is the InChIKey of N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide?
The InChIKey is PEBBLPXJHJTSSF-RMYJWEKJSA-N. The full InChI is InChI=1S/C20H27FN4O4S/c1-11-7-8-16(21)17(12(11)2)13(3)18(19-22-23-20(26)29-19)24-30(27,28)25-9-14-5-4-6-15(14)10-25/h7-8,13-15,18,24H,4-6,9-10H2,1-3H3,(H,23,26)/t13-,14?,15?,18+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide?
N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide has a molecular weight of 438.53 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide is sourced from PubChem (CID 176725552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).