(7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione

C17H19NO4S — CID 45276017

IUPAC(7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione
SMILESO=C1C[C@@]23CCC[C@@H]2CC(=O)N3CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO4S/c19-14-10-17-8-4-5-12(17)9-16(20)18(17)11-15(14)23(21,22)13-6-2-1-3-7-13/h1-3,6-7,12,15H,4-5,8-11H2/t12-,15?,17+/m1/s1
InChIKeyOFHSCXNALDCBMF-NJUQUFIOSA-N
MW333.41 g/mol
LogP1.57
Rot. Bonds2

About (7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione

(7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione (PubChem CID 45276017) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione.

Molecular Properties

Compound Name(7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione
PubChem CID45276017
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione
SMILESO=C1C[C@@]23CCC[C@@H]2CC(=O)N3CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO4S/c19-14-10-17-8-4-5-12(17)9-16(20)18(17)11-15(14)23(21,22)13-6-2-1-3-7-13/h1-3,6-7,12,15H,4-5,8-11H2/t12-,15?,17+/m1/s1
InChIKeyOFHSCXNALDCBMF-NJUQUFIOSA-N
XLogP1.57
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7aR,10aS)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione
CID 45276018
1,2,3,4,7,7a,8,9,10,11-decahydropyrido[2,1-i]indol-6-one
CID 85106790
3-(benzenesulfonyl)-1-phenylpyrrolidine-2,5-dione
CID 14610963
(4R)-4-(benzenesulfonyl)azetidin-2-one
CID 51374299
3-(benzenesulfonyl)pyrrolidin-2-one
CID 141214960
(2S,3R,4R)-2-(benzenesulfonyl)-3,4-dihydroxycyclopentan-1-one
CID 101269410
(1R,7S,9R)-9-(benzenesulfonyl)bicyclo[5.2.0]nonan-1-ol
CID 10934846
1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one
CID 59467973
2-(benzenesulfonyl)-3-phenylcyclopentan-1-one
CID 73191675
(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one
CID 167093009
(3aR,7aR)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-methyl-1,4,5,6,7,7a-hexahydroinden-3a-ol
CID 10906649
3-(benzenesulfonyl)cyclopentan-1-one
CID 64722631

Frequently Asked Questions

What is the IUPAC name of (7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione?
The IUPAC name of (7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione (CID 45276017) is (7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione.
What is the SMILES notation for (7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione?
The canonical SMILES for (7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione is O=C1C[C@@]23CCC[C@@H]2CC(=O)N3CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of (7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione?
The InChIKey is OFHSCXNALDCBMF-NJUQUFIOSA-N. The full InChI is InChI=1S/C17H19NO4S/c19-14-10-17-8-4-5-12(17)9-16(20)18(17)11-15(14)23(21,22)13-6-2-1-3-7-13/h1-3,6-7,12,15H,4-5,8-11H2/t12-,15?,17+/m1/s1.
What are the key properties of (7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione?
(7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione has a molecular weight of 333.41 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione is sourced from PubChem (CID 45276017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).