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

C20H21F2N3O3S2 — CID 27640814

IUPAC4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(CSc2ccc(F)cc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C20H21F2N3O3S2/c1-2-25-18-5-4-15(30(26,27)24-7-9-28-10-8-24)12-17(18)23-20(25)13-29-19-6-3-14(21)11-16(19)22/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyUGYVNEDMYNWDRC-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.65
Rot. Bonds6

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

4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (PubChem CID 27640814) has the molecular formula C20H21F2N3O3S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
PubChem CID27640814
Molecular FormulaC20H21F2N3O3S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Name4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(CSc2ccc(F)cc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C20H21F2N3O3S2/c1-2-25-18-5-4-15(30(26,27)24-7-9-28-10-8-24)12-17(18)23-20(25)13-29-19-6-3-14(21)11-16(19)22/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyUGYVNEDMYNWDRC-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

N-(2,4-difluorophenyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26359932
4-[2-[(2,4-difluorophenoxy)methyl]-1-propylbenzimidazol-5-yl]sulfonylmorpholine
CID 38934914
N-(2,5-difluorophenyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26360656
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16587871
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
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-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 31633063
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16510180
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16510123
(1R)-1-(3,4-dichlorophenyl)-N-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 41152806

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (CID 27640814) is 4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is CCn1c(CSc2ccc(F)cc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is UGYVNEDMYNWDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3S2/c1-2-25-18-5-4-15(30(26,27)24-7-9-28-10-8-24)12-17(18)23-20(25)13-29-19-6-3-14(21)11-16(19)22/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of 4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-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-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 27640814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).