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

C24H25N5O5S — CID 168558882

IUPAC3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)C(=O)N1CCO
InChIInChI=1S/C24H25N5O5S/c30-14-13-29-22(31)15-21(24(29)32)25-17-5-7-18(8-6-17)35(33,34)28-11-9-16(10-12-28)23-26-19-3-1-2-4-20(19)27-23/h1-8,15-16,25,30H,9-14H2,(H,26,27)
InChIKeyIILRPVANBHFPCP-UHFFFAOYSA-N
MW495.56 g/mol
LogP1.79
Rot. Bonds7

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

3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558882) has the molecular formula C24H25N5O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558882
Molecular FormulaC24H25N5O5S
Molecular Weight495.56 g/mol
Exact Mass495.16
IUPAC Name3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)C(=O)N1CCO
InChIInChI=1S/C24H25N5O5S/c30-14-13-29-22(31)15-21(24(29)32)25-17-5-7-18(8-6-17)35(33,34)28-11-9-16(10-12-28)23-26-19-3-1-2-4-20(19)27-23/h1-8,15-16,25,30H,9-14H2,(H,26,27)
InChIKeyIILRPVANBHFPCP-UHFFFAOYSA-N
XLogP1.79
TPSA135.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 51.79
H-Bond Donors ≤ 53
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-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylanilino]pyrrole-2,5-dione
CID 168557317
2-[[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]methylidene]propanedinitrile
CID 168543700
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-4-fluorobenzamide
CID 16802929
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide
CID 18575340
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 172895773
3-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558542
molecular hydrogen;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 142409926
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-(2-methylphenoxy)acetamide
CID 29043701
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 3689763

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558882) is 3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)C(=O)N1CCO.
What is the InChIKey of 3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is IILRPVANBHFPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S/c30-14-13-29-22(31)15-21(24(29)32)25-17-5-7-18(8-6-17)35(33,34)28-11-9-16(10-12-28)23-26-19-3-1-2-4-20(19)27-23/h1-8,15-16,25,30H,9-14H2,(H,26,27).
What are the key properties of 3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 495.56 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).