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

C22H27N3O4S — CID 123714382

IUPACN-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)nc1
InChIInChI=1S/C22H27N3O4S/c1-30(28,29)24-19-7-8-20(23-12-19)21(26)15-25-13-17-10-22(27,11-18(17)14-25)9-16-5-3-2-4-6-16/h2-8,12,17-18,24,27H,9-11,13-15H2,1H3
InChIKeyPBQSEILNPXTTNY-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.95
Rot. Bonds7

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

N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide (PubChem CID 123714382) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide
PubChem CID123714382
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)nc1
InChIInChI=1S/C22H27N3O4S/c1-30(28,29)24-19-7-8-20(23-12-19)21(26)15-25-13-17-10-22(27,11-18(17)14-25)9-16-5-3-2-4-6-16/h2-8,12,17-18,24,27H,9-11,13-15H2,1H3
InChIKeyPBQSEILNPXTTNY-UHFFFAOYSA-N
XLogP1.95
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(3aS,6aR)-5-[(2,4-difluorophenyl)methyl]-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-pyridin-2-ylethanone
CID 144818930
N-(6-(2-((3aR,5r,6aS)-5-benzyl-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)acetyl)pyridin-3-yl)methanesulfonamide
CID 117979472
2-((3aR,5r,6aS)-5-benzyl-5-hydroxyhexahydrocyclo-prenta[c]pyrrol-2(1H)-yl)-1-(4-(pyridin-2-yl)phenyl)ethanone
CID 117985772
N-[6-[(5-benzoyl-1,4-dimethylpyrrol-2-yl)methyl]-3-pyridinyl]methanesulfonamide
CID 70101479
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
2-(5-Benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-pyridin-2-ylphenyl)ethanone
CID 123424073
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
(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinatoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 135368776
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
(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[5-[(sulfinoamino)methyl]-2-pyridinyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 135368777

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide (CID 123714382) is N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)CN2CC3CC(O)(Cc4ccccc4)CC3C2)nc1.
What is the InChIKey of N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide?
The InChIKey is PBQSEILNPXTTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-30(28,29)24-19-7-8-20(23-12-19)21(26)15-25-13-17-10-22(27,11-18(17)14-25)9-16-5-3-2-4-6-16/h2-8,12,17-18,24,27H,9-11,13-15H2,1H3.
What are the key properties of N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide?
N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 123714382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).