4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine

C18H22ClN5O3S2 — CID 27805928

IUPAC4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(SCc2ncc(Cl)n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C18H22ClN5O3S2/c1-3-24-15-5-4-13(29(25,26)23-6-8-27-9-7-23)10-14(15)21-18(24)28-12-17-20-11-16(19)22(17)2/h4-5,10-11H,3,6-9,12H2,1-2H3
InChIKeyULXDBPTUSMOQQR-UHFFFAOYSA-N
MW455.99 g/mol
LogP2.76
Rot. Bonds6

About 4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine

4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (PubChem CID 27805928) has the molecular formula C18H22ClN5O3S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
PubChem CID27805928
Molecular FormulaC18H22ClN5O3S2
Molecular Weight455.99 g/mol
Exact Mass455.09
IUPAC Name4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(SCc2ncc(Cl)n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C18H22ClN5O3S2/c1-3-24-15-5-4-13(29(25,26)23-6-8-27-9-7-23)10-14(15)21-18(24)28-12-17-20-11-16(19)22(17)2/h4-5,10-11H,3,6-9,12H2,1-2H3
InChIKeyULXDBPTUSMOQQR-UHFFFAOYSA-N
XLogP2.76
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 18776446
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 16565225
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 5122309
methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
CID 40606737
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27640814
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 16510150
4-[1-ethyl-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 4804872

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (CID 27805928) is 4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is CCn1c(SCc2ncc(Cl)n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is ULXDBPTUSMOQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3S2/c1-3-24-15-5-4-13(29(25,26)23-6-8-27-9-7-23)10-14(15)21-18(24)28-12-17-20-11-16(19)22(17)2/h4-5,10-11H,3,6-9,12H2,1-2H3.
What are the key properties of 4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 455.99 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 27805928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).