4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline

C17H14ClF2N3O3S — CID 54554595

IUPAC4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(Cl)cc1CS(=O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3
InChIInChI=1S/C17H14ClF2N3O3S/c1-23(2)13-4-3-10(18)5-9(13)8-27(24)16-21-11-6-14-15(7-12(11)22-16)26-17(19,20)25-14/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyZMHBXHHWZJVTND-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.91
Rot. Bonds4

About 4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline

4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline (PubChem CID 54554595) has the molecular formula C17H14ClF2N3O3S and a molecular weight of 413.83 g/mol. Its IUPAC name is 4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline
PubChem CID54554595
Molecular FormulaC17H14ClF2N3O3S
Molecular Weight413.83 g/mol
Exact Mass413.04
IUPAC Name4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(Cl)cc1CS(=O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3
InChIInChI=1S/C17H14ClF2N3O3S/c1-23(2)13-4-3-10(18)5-9(13)8-27(24)16-21-11-6-14-15(7-12(11)22-16)26-17(19,20)25-14/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyZMHBXHHWZJVTND-UHFFFAOYSA-N
XLogP3.91
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline
CID 70425313
[2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone
CID 57107128
2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline
CID 14578618
2,2-difluoro-6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole
CID 134462988
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
CID 14064701
2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline
CID 70397298
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 102619650
6-chloro-2-(imidazo[1,2-a]pyridin-3-ylmethylsulfinyl)-1H-benzimidazole
CID 22394135
6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
CID 54231331
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3-trimethylaniline
CID 14578624
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline
CID 14578648
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline?
The IUPAC name of 4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline (CID 54554595) is 4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline is CN(C)c1ccc(Cl)cc1CS(=O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3.
What is the InChIKey of 4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline?
The InChIKey is ZMHBXHHWZJVTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O3S/c1-23(2)13-4-3-10(18)5-9(13)8-27(24)16-21-11-6-14-15(7-12(11)22-16)26-17(19,20)25-14/h3-7H,8H2,1-2H3,(H,21,22).
What are the key properties of 4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline?
4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline has a molecular weight of 413.83 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline is sourced from PubChem (CID 54554595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).