4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C15H22N2O3S — CID 81265527

IUPAC4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C15H22N2O3S/c1-3-15-14-9-16-8-11(14)10-17(15)21(18,19)13-6-4-5-12(7-13)20-2/h4-7,11,14-16H,3,8-10H2,1-2H3
InChIKeyRTRAFQJWVHXQOW-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.31
Rot. Bonds4

About 4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 81265527) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID81265527
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C15H22N2O3S/c1-3-15-14-9-16-8-11(14)10-17(15)21(18,19)13-6-4-5-12(7-13)20-2/h4-7,11,14-16H,3,8-10H2,1-2H3
InChIKeyRTRAFQJWVHXQOW-UHFFFAOYSA-N
XLogP1.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2R)-1-[(3-Methoxyphenyl)sulfonyl]-2-pyrrolidinyl]ethyl]-4-methylpiperidine
CID 10499156
1-[2-[(2S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 44368705
(3R*,4S*)-4-cyclopropyl-1-{[4-(difluoromethoxy)phenyl]sulfonyl}pyrrolidin-3-amine
CID 72876025
(3S*,4R*)-4-isopropyl-1-[(3-methoxyphenyl)sulfonyl]-N,N-dimethyl-3-pyrrolidinamine
CID 72875035
(1S*,6R*)-9-[(3-methoxyphenyl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane
CID 50948816
(3R*,4S*)-4-isopropyl-1-[(2-methoxyphenyl)sulfonyl]-3-pyrrolidinamine
CID 72840932
(3R*,4S*)-4-cyclopropyl-1-[(3-methoxyphenyl)sulfonyl]pyrrolidin-3-amine
CID 72854249
5-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 141154037
(3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 170731351
2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 170731381
(3aR,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175980920
1-(4-Methoxyphenyl)sulfonyl-2-propan-2-ylpyrrolidine
CID 110728287

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 81265527) is 4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1S(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of 4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is RTRAFQJWVHXQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-15-14-9-16-8-11(14)10-17(15)21(18,19)13-6-4-5-12(7-13)20-2/h4-7,11,14-16H,3,8-10H2,1-2H3.
What are the key properties of 4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 310.42 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(3-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 81265527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).