(3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H26N2O2S — CID 97401920

IUPAC(3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccccc1)N1C[C@H]2CN(CC3CCCC3)C[C@H]2C1
InChIInChI=1S/C18H26N2O2S/c21-23(22,18-8-2-1-3-9-18)20-13-16-11-19(12-17(16)14-20)10-15-6-4-5-7-15/h1-3,8-9,15-17H,4-7,10-14H2/t16-,17+
InChIKeySDIPJGXWASQWQH-CALCHBBNSA-N
MW334.48 g/mol
LogP2.43
Rot. Bonds4

About (3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 97401920) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is (3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID97401920
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name(3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccccc1)N1C[C@H]2CN(CC3CCCC3)C[C@H]2C1
InChIInChI=1S/C18H26N2O2S/c21-23(22,18-8-2-1-3-9-18)20-13-16-11-19(12-17(16)14-20)10-15-6-4-5-7-15/h1-3,8-9,15-17H,4-7,10-14H2/t16-,17+
InChIKeySDIPJGXWASQWQH-CALCHBBNSA-N
XLogP2.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]morpholine
CID 110284722
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401958
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401946
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
[(3R,4R)-1-(benzenesulfonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 72886667
3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline
CID 58765512
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
3-(cyclopropylmethyl)-8-phenyl-3-azabicyclo[3.2.1]octane
CID 90986879
5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 134077355

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 97401920) is (3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is O=S(=O)(c1ccccc1)N1C[C@H]2CN(CC3CCCC3)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is SDIPJGXWASQWQH-CALCHBBNSA-N. The full InChI is InChI=1S/C18H26N2O2S/c21-23(22,18-8-2-1-3-9-18)20-13-16-11-19(12-17(16)14-20)10-15-6-4-5-7-15/h1-3,8-9,15-17H,4-7,10-14H2/t16-,17+.
What are the key properties of (3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 334.48 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 97401920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).