1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione

C16H20N2O4S — CID 42347051

IUPAC1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)C1
InChIInChI=1S/C16H20N2O4S/c1-12-3-2-10-17(11-12)23(21,22)14-6-4-13(5-7-14)18-15(19)8-9-16(18)20/h4-7,12H,2-3,8-11H2,1H3/t12-/m0/s1
InChIKeyDUPZZQZABIORMS-LBPRGKRZSA-N
MW336.41 g/mol
LogP1.76
Rot. Bonds3

About 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione

1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (PubChem CID 42347051) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
PubChem CID42347051
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)C1
InChIInChI=1S/C16H20N2O4S/c1-12-3-2-10-17(11-12)23(21,22)14-6-4-13(5-7-14)18-15(19)8-9-16(18)20/h4-7,12H,2-3,8-11H2,1H3/t12-/m0/s1
InChIKeyDUPZZQZABIORMS-LBPRGKRZSA-N
XLogP1.76
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 22695230
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidine-2,5-dione
CID 133200153
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 1452453
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
1-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperidine-2,6-dione
CID 110728255
1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 146022754

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (CID 42347051) is 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is C[C@H]1CCCN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)C1.
What is the InChIKey of 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The InChIKey is DUPZZQZABIORMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-12-3-2-10-17(11-12)23(21,22)14-6-4-13(5-7-14)18-15(19)8-9-16(18)20/h4-7,12H,2-3,8-11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione has a molecular weight of 336.41 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 42347051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).