(3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol

C20H24N2O3S — CID 10981579

IUPAC(3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H]2[C@@H](O)CN3Cc2ccccc2)cc1
InChIInChI=1S/C20H24N2O3S/c1-15-7-9-17(10-8-15)26(24,25)22-12-11-18-20(22)19(23)14-21(18)13-16-5-3-2-4-6-16/h2-10,18-20,23H,11-14H2,1H3/t18-,19-,20+/m0/s1
InChIKeyNZNFZDCIMHETOP-SLFFLAALSA-N
MW372.49 g/mol
LogP2.00
Rot. Bonds4

About (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol

(3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol (PubChem CID 10981579) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol.

Molecular Properties

Compound Name(3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol
PubChem CID10981579
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H]2[C@@H](O)CN3Cc2ccccc2)cc1
InChIInChI=1S/C20H24N2O3S/c1-15-7-9-17(10-8-15)26(24,25)22-12-11-18-20(22)19(23)14-21(18)13-16-5-3-2-4-6-16/h2-10,18-20,23H,11-14H2,1H3/t18-,19-,20+/m0/s1
InChIKeyNZNFZDCIMHETOP-SLFFLAALSA-N
XLogP2.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol with MolForge

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Related Compounds

(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 86735354
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 165340323
(3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one
CID 102479036
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 60579538
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol?
The IUPAC name of (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol (CID 10981579) is (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol.
What is the SMILES notation for (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol?
The canonical SMILES for (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol is Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H]2[C@@H](O)CN3Cc2ccccc2)cc1.
What is the InChIKey of (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol?
The InChIKey is NZNFZDCIMHETOP-SLFFLAALSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15-7-9-17(10-8-15)26(24,25)22-12-11-18-20(22)19(23)14-21(18)13-16-5-3-2-4-6-16/h2-10,18-20,23H,11-14H2,1H3/t18-,19-,20+/m0/s1.
What are the key properties of (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol?
(3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol has a molecular weight of 372.49 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol is sourced from PubChem (CID 10981579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).