N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide

C22H29N3O3S — CID 126687465

IUPACN-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCN2C[C@@H]3CC(O)(Cc4ccccc4)C[C@@H]3C2)nc1
InChIInChI=1S/C22H29N3O3S/c1-29(27,28)24-21-8-7-20(23-14-21)9-10-25-15-18-12-22(26,13-19(18)16-25)11-17-5-3-2-4-6-17/h2-8,14,18-19,24,26H,9-13,15-16H2,1H3/t18-,19+,22?
InChIKeyWKSPZZPYEOKZOL-QIDMFYOTSA-N
MW415.56 g/mol
LogP2.31
Rot. Bonds7

About N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide

N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide (PubChem CID 126687465) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide
PubChem CID126687465
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCN2C[C@@H]3CC(O)(Cc4ccccc4)C[C@@H]3C2)nc1
InChIInChI=1S/C22H29N3O3S/c1-29(27,28)24-21-8-7-20(23-14-21)9-10-25-15-18-12-22(26,13-19(18)16-25)11-17-5-3-2-4-6-17/h2-8,14,18-19,24,26H,9-13,15-16H2,1H3/t18-,19+,22?
InChIKeyWKSPZZPYEOKZOL-QIDMFYOTSA-N
XLogP2.31
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide with MolForge

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Related Compounds

rac-N-(6-(2-((3aR,5r,6aS)-5-benzyl-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)-1-hydroxyethyl)pyridin-3-yl)methanesulfonamide
CID 117979917
N-(6-(2-((3aR,5r,6aS)-5-benzyl-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)acetyl)pyridin-3-yl)methanesulfonamide
CID 117979472
5-hydroxy-5-phenyl-N-(pyridin-3-yl)-octahydrocyclopenta[c] pyrrole-2-carboxamide
CID 117985724
5-hydroxy-5-phenyl-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 117979948
N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide
CID 123342648
N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide
CID 123714382
N-[6-[1-[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3-pyridinyl]methanesulfonamide
CID 126687233
(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-hydroxy-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 135368807
N-[6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3-pyridinyl]methanesulfonamide;acetylene
CID 144818757
N-[6-[2-[[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiiran-2-yl]-3-pyridinyl]methanesulfonamide
CID 167300909
N-[6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3-pyridinyl]methanesulfonamide
CID 144818758

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide (CID 126687465) is N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CCN2C[C@@H]3CC(O)(Cc4ccccc4)C[C@@H]3C2)nc1.
What is the InChIKey of N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide?
The InChIKey is WKSPZZPYEOKZOL-QIDMFYOTSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-29(27,28)24-21-8-7-20(23-14-21)9-10-25-15-18-12-22(26,13-19(18)16-25)11-17-5-3-2-4-6-17/h2-8,14,18-19,24,26H,9-13,15-16H2,1H3/t18-,19+,22?.
What are the key properties of N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide?
N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 126687465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).