3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

C17H15Cl2N3O2S — CID 1326313

IUPAC3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCc2nc3ccccc3n2CC1
InChIInChI=1S/C17H15Cl2N3O2S/c18-13-6-5-12(11-14(13)19)25(23,24)21-8-7-17-20-15-3-1-2-4-16(15)22(17)10-9-21/h1-6,11H,7-10H2
InChIKeyWFPSQVSOMPPZQV-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.59
Rot. Bonds2

About 3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 1326313) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID1326313
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC Name3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCc2nc3ccccc3n2CC1
InChIInChI=1S/C17H15Cl2N3O2S/c18-13-6-5-12(11-14(13)19)25(23,24)21-8-7-17-20-15-3-1-2-4-16(15)22(17)10-9-21/h1-6,11H,7-10H2
InChIKeyWFPSQVSOMPPZQV-UHFFFAOYSA-N
XLogP3.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 1326313) is 3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCc2nc3ccccc3n2CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is WFPSQVSOMPPZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c18-13-6-5-12(11-14(13)19)25(23,24)21-8-7-17-20-15-3-1-2-4-16(15)22(17)10-9-21/h1-6,11H,7-10H2.
What are the key properties of 3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 396.30 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)sulfonyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 1326313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).