4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine

C18H18ClN3O3S2 — CID 2350190

IUPAC4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
SMILESO=S(=O)(c1ccc2nc(SCc3cccc(Cl)c3)[nH]c2c1)N1CCOCC1
InChIInChI=1S/C18H18ClN3O3S2/c19-14-3-1-2-13(10-14)12-26-18-20-16-5-4-15(11-17(16)21-18)27(23,24)22-6-8-25-9-7-22/h1-5,10-11H,6-9,12H2,(H,20,21)
InChIKeyBBEBKAGLYIMBCE-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.53
Rot. Bonds5

About 4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine

4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine (PubChem CID 2350190) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is 4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
PubChem CID2350190
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Name4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
SMILESO=S(=O)(c1ccc2nc(SCc3cccc(Cl)c3)[nH]c2c1)N1CCOCC1
InChIInChI=1S/C18H18ClN3O3S2/c19-14-3-1-2-13(10-14)12-26-18-20-16-5-4-15(11-17(16)21-18)27(23,24)22-6-8-25-9-7-22/h1-5,10-11H,6-9,12H2,(H,20,21)
InChIKeyBBEBKAGLYIMBCE-UHFFFAOYSA-N
XLogP3.53
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine (CID 2350190) is 4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine is O=S(=O)(c1ccc2nc(SCc3cccc(Cl)c3)[nH]c2c1)N1CCOCC1.
What is the InChIKey of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
The InChIKey is BBEBKAGLYIMBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c19-14-3-1-2-13(10-14)12-26-18-20-16-5-4-15(11-17(16)21-18)27(23,24)22-6-8-25-9-7-22/h1-5,10-11H,6-9,12H2,(H,20,21).
What are the key properties of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine has a molecular weight of 423.95 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-chlorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine is sourced from PubChem (CID 2350190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).