4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine

C20H21F2N3O3S2 — CID 24523596

IUPAC4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(SCc2cccc(F)c2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C20H21F2N3O3S2/c1-2-25-18-7-6-15(30(26,27)24-8-10-28-11-9-24)12-17(18)23-20(25)29-13-14-4-3-5-16(21)19(14)22/h3-7,12H,2,8-11,13H2,1H3
InChIKeyXAEDPRGZHHKXCN-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.65
Rot. Bonds6

About 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine

4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (PubChem CID 24523596) has the molecular formula C20H21F2N3O3S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
PubChem CID24523596
Molecular FormulaC20H21F2N3O3S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Name4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(SCc2cccc(F)c2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C20H21F2N3O3S2/c1-2-25-18-7-6-15(30(26,27)24-8-10-28-11-9-24)12-17(18)23-20(25)29-13-14-4-3-5-16(21)19(14)22/h3-7,12H,2,8-11,13H2,1H3
InChIKeyXAEDPRGZHHKXCN-UHFFFAOYSA-N
XLogP3.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 16565225
4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
1-(cyclopropylmethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096208
4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096364
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-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 92818804
2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92819003
4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27805928
4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096125

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (CID 24523596) is 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is CCn1c(SCc2cccc(F)c2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is XAEDPRGZHHKXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3S2/c1-2-25-18-7-6-15(30(26,27)24-8-10-28-11-9-24)12-17(18)23-20(25)29-13-14-4-3-5-16(21)19(14)22/h3-7,12H,2,8-11,13H2,1H3.
What are the key properties of 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 453.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 24523596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).