1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione

C19H25N3O5S — CID 168560047

IUPAC1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione
SMILESCC1CCCN(c2ccc(S(C)(=O)=O)c(NC3=CC(=O)N(CCO)C3=O)c2)C1
InChIInChI=1S/C19H25N3O5S/c1-13-4-3-7-21(12-13)14-5-6-17(28(2,26)27)15(10-14)20-16-11-18(24)22(8-9-23)19(16)25/h5-6,10-11,13,20,23H,3-4,7-9,12H2,1-2H3
InChIKeyHKXGTAIGPUPQKR-UHFFFAOYSA-N
MW407.49 g/mol
LogP0.98
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione (PubChem CID 168560047) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione
PubChem CID168560047
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione
SMILESCC1CCCN(c2ccc(S(C)(=O)=O)c(NC3=CC(=O)N(CCO)C3=O)c2)C1
InChIInChI=1S/C19H25N3O5S/c1-13-4-3-7-21(12-13)14-5-6-17(28(2,26)27)15(10-14)20-16-11-18(24)22(8-9-23)19(16)25/h5-6,10-11,13,20,23H,3-4,7-9,12H2,1-2H3
InChIKeyHKXGTAIGPUPQKR-UHFFFAOYSA-N
XLogP0.98
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
2-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]ethene-1,1,2-tricarbonitrile
CID 168607800
3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343936
3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558657
2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile
CID 168543366
1-(2-hydroxyethyl)-3-(2-propylsulfonylanilino)pyrrole-2,5-dione
CID 168560234
(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356616
3-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558542
1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine
CID 17408554
1-(2-hydroxyethyl)-3-(methylamino)pyrrole-2,5-dione
CID 4512557
3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide
CID 168560528
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione (CID 168560047) is 1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione is CC1CCCN(c2ccc(S(C)(=O)=O)c(NC3=CC(=O)N(CCO)C3=O)c2)C1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione?
The InChIKey is HKXGTAIGPUPQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-13-4-3-7-21(12-13)14-5-6-17(28(2,26)27)15(10-14)20-16-11-18(24)22(8-9-23)19(16)25/h5-6,10-11,13,20,23H,3-4,7-9,12H2,1-2H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione has a molecular weight of 407.49 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione is sourced from PubChem (CID 168560047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).