5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole

C23H18Cl2N4O4S — CID 141108207

IUPAC5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)n1c(CCN2Cc3ccccc3C2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C23H18Cl2N4O4S/c24-17-11-19-21(12-18(17)25)28(34(32,33)22-8-4-3-7-20(22)29(30)31)23(26-19)9-10-27-13-15-5-1-2-6-16(15)14-27/h1-8,11-12H,9-10,13-14H2
InChIKeyPFXBQAYJVNKNIB-UHFFFAOYSA-N
MW517.39 g/mol
LogP5.05
Rot. Bonds6

About 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole

5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole (PubChem CID 141108207) has the molecular formula C23H18Cl2N4O4S and a molecular weight of 517.39 g/mol. Its IUPAC name is 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole
PubChem CID141108207
Molecular FormulaC23H18Cl2N4O4S
Molecular Weight517.39 g/mol
Exact Mass516.04
IUPAC Name5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)n1c(CCN2Cc3ccccc3C2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C23H18Cl2N4O4S/c24-17-11-19-21(12-18(17)25)28(34(32,33)22-8-4-3-7-20(22)29(30)31)23(26-19)9-10-27-13-15-5-1-2-6-16(15)14-27/h1-8,11-12H,9-10,13-14H2
InChIKeyPFXBQAYJVNKNIB-UHFFFAOYSA-N
XLogP5.05
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole
CID 141108102
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
2-[3-[5,6-dichloro-1-(2-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
CID 141108171
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
(2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole
CID 6975498
(2-chloro-4,5-difluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 42993433
3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 101172308
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione
CID 11846686
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
2-chloro-6-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrazine
CID 60567658
5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one
CID 142108459

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole?
The IUPAC name of 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole (CID 141108207) is 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole.
What is the SMILES notation for 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole?
The canonical SMILES for 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole is O=[N+]([O-])c1ccccc1S(=O)(=O)n1c(CCN2Cc3ccccc3C2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole?
The InChIKey is PFXBQAYJVNKNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O4S/c24-17-11-19-21(12-18(17)25)28(34(32,33)22-8-4-3-7-20(22)29(30)31)23(26-19)9-10-27-13-15-5-1-2-6-16(15)14-27/h1-8,11-12H,9-10,13-14H2.
What are the key properties of 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole?
5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole has a molecular weight of 517.39 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole is sourced from PubChem (CID 141108207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).