1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione

C17H22N4O5S — CID 168559379

IUPAC1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione
SMILESCN1CCN(S(=O)(=O)c2ccccc2NC2=CC(=O)N(CCO)C2=O)CC1
InChIInChI=1S/C17H22N4O5S/c1-19-6-8-20(9-7-19)27(25,26)15-5-3-2-4-13(15)18-14-12-16(23)21(10-11-22)17(14)24/h2-5,12,18,22H,6-11H2,1H3
InChIKeyFGFRUHIAVLBROC-UHFFFAOYSA-N
MW394.45 g/mol
LogP-0.72
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione (PubChem CID 168559379) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione
PubChem CID168559379
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione
SMILESCN1CCN(S(=O)(=O)c2ccccc2NC2=CC(=O)N(CCO)C2=O)CC1
InChIInChI=1S/C17H22N4O5S/c1-19-6-8-20(9-7-19)27(25,26)15-5-3-2-4-13(15)18-14-12-16(23)21(10-11-22)17(14)24/h2-5,12,18,22H,6-11H2,1H3
InChIKeyFGFRUHIAVLBROC-UHFFFAOYSA-N
XLogP-0.72
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 5-0.72
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

2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzenesulfonamide
CID 168556258
1-(2-hydroxyethyl)-3-(2-propylsulfonylanilino)pyrrole-2,5-dione
CID 168560234
1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione
CID 168557317
N-methyl-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 62148456
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558123
1-(2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]anilino]pyrrole-2,5-dione
CID 168556433
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
3-[2-(2,3-dihydroindole-1-carbonyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560311
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate
CID 168560651
7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 168559496

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione (CID 168559379) is 1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione is CN1CCN(S(=O)(=O)c2ccccc2NC2=CC(=O)N(CCO)C2=O)CC1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione?
The InChIKey is FGFRUHIAVLBROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-19-6-8-20(9-7-19)27(25,26)15-5-3-2-4-13(15)18-14-12-16(23)21(10-11-22)17(14)24/h2-5,12,18,22H,6-11H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione has a molecular weight of 394.45 g/mol, XLogP of -0.72, 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-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione is sourced from PubChem (CID 168559379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).