(3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

C22H33N3O3S — CID 97439449

IUPAC(3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCCN1C[C@H]2C3(CCN(S(=O)(=O)c4ccccc4)CC3)CC[C@@]2(C(=O)N(C)C)C1
InChIInChI=1S/C22H33N3O3S/c1-4-24-16-19-21(10-11-22(19,17-24)20(26)23(2)3)12-14-25(15-13-21)29(27,28)18-8-6-5-7-9-18/h5-9,19H,4,10-17H2,1-3H3/t19-,22+/m0/s1
InChIKeyRLWJKMLPVVLZPU-SIKLNZKXSA-N
MW419.59 g/mol
LogP2.28
Rot. Bonds4

About (3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

(3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (PubChem CID 97439449) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is (3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
PubChem CID97439449
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name(3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCCN1C[C@H]2C3(CCN(S(=O)(=O)c4ccccc4)CC3)CC[C@@]2(C(=O)N(C)C)C1
InChIInChI=1S/C22H33N3O3S/c1-4-24-16-19-21(10-11-22(19,17-24)20(26)23(2)3)12-14-25(15-13-21)29(27,28)18-8-6-5-7-9-18/h5-9,19H,4,10-17H2,1-3H3/t19-,22+/m0/s1
InChIKeyRLWJKMLPVVLZPU-SIKLNZKXSA-N
XLogP2.28
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-1'-ethylsulfonyl-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127022739
(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
4-anilino-1-(benzenesulfonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 155878899
(3aR,6aR)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124809354
[1-(benzenesulfonyl)-4-[(dimethylamino)methyl]piperidin-4-yl]methanol
CID 137334939
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
[(3aS,6aS)-2-ethyl-1'-(furan-3-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone
CID 97385111
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
1-ethyl-4-(4-phenylphenyl)sulfonylpiperazine
CID 110757634
(3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155831590
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557
1-[8-(benzenesulfonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97385294

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The IUPAC name of (3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (CID 97439449) is (3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is CCN1C[C@H]2C3(CCN(S(=O)(=O)c4ccccc4)CC3)CC[C@@]2(C(=O)N(C)C)C1.
What is the InChIKey of (3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The InChIKey is RLWJKMLPVVLZPU-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-4-24-16-19-21(10-11-22(19,17-24)20(26)23(2)3)12-14-25(15-13-21)29(27,28)18-8-6-5-7-9-18/h5-9,19H,4,10-17H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of (3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
(3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1'-(benzenesulfonyl)-2-ethyl-N,N-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is sourced from PubChem (CID 97439449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).