(3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

C20H31N3O5S3 — CID 155871913

About (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

(3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (PubChem CID 155871913) has the molecular formula C20H31N3O5S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.

Molecular Properties

• Compound Name: (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
• PubChem CID: 155871913
• Molecular Formula: C20H31N3O5S3
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.14
• IUPAC Name: (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
• SMILES: Cc1ccsc1S(=O)(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N(C)C)CN(S(C)(=O)=O)C[C@@H]21
• InChI: InChI=1S/C20H31N3O5S3/c1-15-5-12-29-17(15)31(27,28)22-10-8-19(9-11-22)6-7-20(18(24)21(2)3)14-23(13-16(19)20)30(4,25)26/h5,12,16H,6-11,13-14H2,1-4H3/t16-,20+/m0/s1
• InChIKey: SVKPMXYSOAZPLX-OXJNMPFZSA-N
• XLogP: 1.59
• TPSA: 95.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?

The IUPAC name of (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (CID 155871913) is (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.

What is the SMILES notation for (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?

The canonical SMILES for (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is Cc1ccsc1S(=O)(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N(C)C)CN(S(C)(=O)=O)C[C@@H]21.

What is the InChIKey of (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?

The InChIKey is SVKPMXYSOAZPLX-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H31N3O5S3/c1-15-5-12-29-17(15)31(27,28)22-10-8-19(9-11-22)6-7-20(18(24)21(2)3)14-23(13-16(19)20)30(4,25)26/h5,12,16H,6-11,13-14H2,1-4H3/t16-,20+/m0/s1.

What are the key properties of (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?

(3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide has a molecular weight of 489.69 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-N,N-dimethyl-2-methylsulfonyl-1'-(3-methylthiophen-2-yl)sulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is sourced from PubChem (CID 155871913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).