2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile

C21H22N4O3S2 — CID 16565225

IUPAC2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2ccccc2C#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H22N4O3S2/c1-2-25-20-8-7-18(30(26,27)24-9-11-28-12-10-24)13-19(20)23-21(25)29-15-17-6-4-3-5-16(17)14-22/h3-8,13H,2,9-12,15H2,1H3
InChIKeyNQXLAOPNNRSILV-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.24
Rot. Bonds6

About 2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile

2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 16565225) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID16565225
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2ccccc2C#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H22N4O3S2/c1-2-25-20-8-7-18(30(26,27)24-9-11-28-12-10-24)13-19(20)23-21(25)29-15-17-6-4-3-5-16(17)14-22/h3-8,13H,2,9-12,15H2,1H3
InChIKeyNQXLAOPNNRSILV-UHFFFAOYSA-N
XLogP3.24
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
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
3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 46096075
methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
CID 40606737
4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27805928
4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 7506824
4-[1-ethyl-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 4804872
2-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773436
4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096431

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile (CID 16565225) is 2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile is CCn1c(SCc2ccccc2C#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is NQXLAOPNNRSILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-2-25-20-8-7-18(30(26,27)24-9-11-28-12-10-24)13-19(20)23-21(25)29-15-17-6-4-3-5-16(17)14-22/h3-8,13H,2,9-12,15H2,1H3.
What are the key properties of 2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile?
2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 442.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 16565225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).