5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one

C21H23N3O5S — CID 46953530

IUPAC5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cccc(C2(O)CCC3CN(S(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)CC32)c1
InChIInChI=1S/C21H23N3O5S/c1-29-15-4-2-3-14(9-15)21(26)8-7-13-11-24(12-17(13)21)30(27,28)16-5-6-18-19(10-16)23-20(25)22-18/h2-6,9-10,13,17,26H,7-8,11-12H2,1H3,(H2,22,23,25)
InChIKeyUBMFFRWZCDTBDI-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.78
Rot. Bonds4

About 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one

5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 46953530) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID46953530
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cccc(C2(O)CCC3CN(S(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)CC32)c1
InChIInChI=1S/C21H23N3O5S/c1-29-15-4-2-3-14(9-15)21(26)8-7-13-11-24(12-17(13)21)30(27,28)16-5-6-18-19(10-16)23-20(25)22-18/h2-6,9-10,13,17,26H,7-8,11-12H2,1H3,(H2,22,23,25)
InChIKeyUBMFFRWZCDTBDI-UHFFFAOYSA-N
XLogP1.78
TPSA115.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 110223332
(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 124796759
4-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 86242091
(3-methoxyphenyl) 2-oxo-1,3-dihydrobenzimidazole-5-sulfonate
CID 71902122
5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 11933540
N-[4-[[(3aR,7R,7aS)-7-(3-fluorophenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
CID 93239022
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
[(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110220461
[(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 51594942
5-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 9190196
5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 126805154
[(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124824451

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one (CID 46953530) is 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one is COc1cccc(C2(O)CCC3CN(S(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)CC32)c1.
What is the InChIKey of 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UBMFFRWZCDTBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-29-15-4-2-3-14(9-15)21(26)8-7-13-11-24(12-17(13)21)30(27,28)16-5-6-18-19(10-16)23-20(25)22-18/h2-6,9-10,13,17,26H,7-8,11-12H2,1H3,(H2,22,23,25).
What are the key properties of 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 429.50 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 46953530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).