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

C23H29N3O3S2 — CID 167300909

IUPACN-[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
SMILESCS(=O)(=O)Nc1ccc(C2(CN3C[C@@H]4CC(O)(Cc5ccccc5)C[C@@H]4C3)CS2)nc1
InChIInChI=1S/C23H29N3O3S2/c1-31(28,29)25-20-7-8-21(24-12-20)23(16-30-23)15-26-13-18-10-22(27,11-19(18)14-26)9-17-5-3-2-4-6-17/h2-8,12,18-19,25,27H,9-11,13-16H2,1H3/t18-,19+,22?,23?
InChIKeyUVRIUGDNOKSPMJ-MGAZVUHYSA-N
MW459.64 g/mol
LogP2.71
Rot. Bonds7

About 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

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 (PubChem CID 167300909) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 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]methyl]thiiran-2-yl]-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]methyl]thiiran-2-yl]-3-pyridinyl]methanesulfonamide
PubChem CID167300909
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC NameN-[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
SMILESCS(=O)(=O)Nc1ccc(C2(CN3C[C@@H]4CC(O)(Cc5ccccc5)C[C@@H]4C3)CS2)nc1
InChIInChI=1S/C23H29N3O3S2/c1-31(28,29)25-20-7-8-21(24-12-20)23(16-30-23)15-26-13-18-10-22(27,11-19(18)14-26)9-17-5-3-2-4-6-17/h2-8,12,18-19,25,27H,9-11,13-16H2,1H3/t18-,19+,22?,23?
InChIKeyUVRIUGDNOKSPMJ-MGAZVUHYSA-N
XLogP2.71
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 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
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
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
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-[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]methyl]thiiran-2-yl]-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]methyl]thiiran-2-yl]-3-pyridinyl]methanesulfonamide (CID 167300909) is 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.
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]methyl]thiiran-2-yl]-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]methyl]thiiran-2-yl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2(CN3C[C@@H]4CC(O)(Cc5ccccc5)C[C@@H]4C3)CS2)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]methyl]thiiran-2-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is UVRIUGDNOKSPMJ-MGAZVUHYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-31(28,29)25-20-7-8-21(24-12-20)23(16-30-23)15-26-13-18-10-22(27,11-19(18)14-26)9-17-5-3-2-4-6-17/h2-8,12,18-19,25,27H,9-11,13-16H2,1H3/t18-,19+,22?,23?.
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]methyl]thiiran-2-yl]-3-pyridinyl]methanesulfonamide?
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 has a molecular weight of 459.64 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]methyl]thiiran-2-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 167300909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).