4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide

C21H23N3O4S2 — CID 110554637

IUPAC4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide
SMILESCC1CC(C)CN(C2=C(c3cccs3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)C1
InChIInChI=1S/C21H23N3O4S2/c1-13-10-14(2)12-23(11-13)19-18(17-4-3-9-29-17)20(25)24(21(19)26)15-5-7-16(8-6-15)30(22,27)28/h3-9,13-14H,10-12H2,1-2H3,(H2,22,27,28)
InChIKeyMYSFCFWCWTUZEI-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.66
Rot. Bonds4

About 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide

4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide (PubChem CID 110554637) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide
PubChem CID110554637
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide
SMILESCC1CC(C)CN(C2=C(c3cccs3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)C1
InChIInChI=1S/C21H23N3O4S2/c1-13-10-14(2)12-23(11-13)19-18(17-4-3-9-29-17)20(25)24(21(19)26)15-5-7-16(8-6-15)30(22,27)28/h3-9,13-14H,10-12H2,1-2H3,(H2,22,27,28)
InChIKeyMYSFCFWCWTUZEI-UHFFFAOYSA-N
XLogP2.66
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylpiperidin-1-yl)-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555320
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555196
4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide
CID 110561194
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553167
3-(2,6-dimethylmorpholin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552227
1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554569
1-(3,4-difluorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555388
3-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555250
4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide
CID 110554649
3-(3,5-dimethylpiperidin-1-yl)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574305
3-(3,5-dimethylpiperidin-1-yl)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552756
1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554038

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide (CID 110554637) is 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide is CC1CC(C)CN(C2=C(c3cccs3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)C1.
What is the InChIKey of 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is MYSFCFWCWTUZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-13-10-14(2)12-23(11-13)19-18(17-4-3-9-29-17)20(25)24(21(19)26)15-5-7-16(8-6-15)30(22,27)28/h3-9,13-14H,10-12H2,1-2H3,(H2,22,27,28).
What are the key properties of 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide?
4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 445.57 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 110554637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).