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

C18H24N4O6S — CID 168557317

IUPAC1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)N3CCN(CCO)CC3)cc2)C(=O)N1CCO
InChIInChI=1S/C18H24N4O6S/c23-11-9-20-5-7-21(8-6-20)29(27,28)15-3-1-14(2-4-15)19-16-13-17(25)22(10-12-24)18(16)26/h1-4,13,19,23-24H,5-12H2
InChIKeySZDNYURGFSVSHB-UHFFFAOYSA-N
MW424.48 g/mol
LogP-1.36
Rot. Bonds8

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

1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione (PubChem CID 168557317) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione
PubChem CID168557317
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC Name1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)N3CCN(CCO)CC3)cc2)C(=O)N1CCO
InChIInChI=1S/C18H24N4O6S/c23-11-9-20-5-7-21(8-6-20)29(27,28)15-3-1-14(2-4-15)19-16-13-17(25)22(10-12-24)18(16)26/h1-4,13,19,23-24H,5-12H2
InChIKeySZDNYURGFSVSHB-UHFFFAOYSA-N
XLogP-1.36
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558882
3-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558542
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea
CID 169356209
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559183
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 168558552
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione
CID 168559349
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
CID 168558825

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione (CID 168557317) is 1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione is O=C1C=C(Nc2ccc(S(=O)(=O)N3CCN(CCO)CC3)cc2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione?
The InChIKey is SZDNYURGFSVSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6S/c23-11-9-20-5-7-21(8-6-20)29(27,28)15-3-1-14(2-4-15)19-16-13-17(25)22(10-12-24)18(16)26/h1-4,13,19,23-24H,5-12H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione has a molecular weight of 424.48 g/mol, XLogP of -1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione is sourced from PubChem (CID 168557317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).