[(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C21H31N3O3S — CID 95552892

IUPAC[(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CCCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)C1)N1CCCC1
InChIInChI=1S/C21H31N3O3S/c25-21(22-12-4-5-13-22)18-7-6-14-23(17-18)19-10-15-24(16-11-19)28(26,27)20-8-2-1-3-9-20/h1-3,8-9,18-19H,4-7,10-17H2/t18-/m0/s1
InChIKeyHYTQXQRRBBQALM-SFHVURJKSA-N
MW405.56 g/mol
LogP2.17
Rot. Bonds4

About [(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 95552892) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is [(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID95552892
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name[(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CCCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)C1)N1CCCC1
InChIInChI=1S/C21H31N3O3S/c25-21(22-12-4-5-13-22)18-7-6-14-23(17-18)19-10-15-24(16-11-19)28(26,27)20-8-2-1-3-9-20/h1-3,8-9,18-19H,4-7,10-17H2/t18-/m0/s1
InChIKeyHYTQXQRRBBQALM-SFHVURJKSA-N
XLogP2.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(benzenesulfonyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42910389
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
CID 90483690
azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 45244406
[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3039575
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 119034210
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone
CID 2315531
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 95552892) is [(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1CCCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)C1)N1CCCC1.
What is the InChIKey of [(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HYTQXQRRBBQALM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N3O3S/c25-21(22-12-4-5-13-22)18-7-6-14-23(17-18)19-10-15-24(16-11-19)28(26,27)20-8-2-1-3-9-20/h1-3,8-9,18-19H,4-7,10-17H2/t18-/m0/s1.
What are the key properties of [(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 405.56 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95552892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).