4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H21Cl2N5O3S2 — CID 67478419

IUPAC4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC=CCN(c1nccs1)S(=O)(=O)c1ccc(N2CCC(n3cnc4c3C=C(Cl)C(Cl)C4)C2=O)cc1
InChIInChI=1S/C23H21Cl2N5O3S2/c1-2-9-30(23-26-8-11-34-23)35(32,33)16-5-3-15(4-6-16)28-10-7-20(22(28)31)29-14-27-19-12-17(24)18(25)13-21(19)29/h2-6,8,11,13-14,17,20H,1,7,9-10,12H2
InChIKeyBJFJGGRKOGNAFQ-UHFFFAOYSA-N
MW550.49 g/mol
LogP4.44
Rot. Bonds7

About 4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 67478419) has the molecular formula C23H21Cl2N5O3S2 and a molecular weight of 550.49 g/mol. Its IUPAC name is 4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID67478419
Molecular FormulaC23H21Cl2N5O3S2
Molecular Weight550.49 g/mol
Exact Mass549.05
IUPAC Name4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC=CCN(c1nccs1)S(=O)(=O)c1ccc(N2CCC(n3cnc4c3C=C(Cl)C(Cl)C4)C2=O)cc1
InChIInChI=1S/C23H21Cl2N5O3S2/c1-2-9-30(23-26-8-11-34-23)35(32,33)16-5-3-15(4-6-16)28-10-7-20(22(28)31)29-14-27-19-12-17(24)18(25)13-21(19)29/h2-6,8,11,13-14,17,20H,1,7,9-10,12H2
InChIKeyBJFJGGRKOGNAFQ-UHFFFAOYSA-N
XLogP4.44
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 67478419) is 4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide is C=CCN(c1nccs1)S(=O)(=O)c1ccc(N2CCC(n3cnc4c3C=C(Cl)C(Cl)C4)C2=O)cc1.
What is the InChIKey of 4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is BJFJGGRKOGNAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3S2/c1-2-9-30(23-26-8-11-34-23)35(32,33)16-5-3-15(4-6-16)28-10-7-20(22(28)31)29-14-27-19-12-17(24)18(25)13-21(19)29/h2-6,8,11,13-14,17,20H,1,7,9-10,12H2.
What are the key properties of 4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 550.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,6-dichloro-4,5-dihydrobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-prop-2-enyl-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 67478419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).