1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine

C20H24F2N2O4S2 — CID 21006098

IUPAC1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H24F2N2O4S2/c1-24(2)19(14-3-5-15(21)6-4-14)11-23-18-12-29(25,26)13-20(18)30(27,28)17-9-7-16(22)8-10-17/h3-10,18-20,23H,11-13H2,1-2H3/t18-,19?,20-/m0/s1
InChIKeyREDOTXCYEHGWQM-WMEOFMBSSA-N
MW458.55 g/mol
LogP1.80
Rot. Bonds7

About 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine

1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine (PubChem CID 21006098) has the molecular formula C20H24F2N2O4S2 and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
PubChem CID21006098
Molecular FormulaC20H24F2N2O4S2
Molecular Weight458.55 g/mol
Exact Mass458.11
IUPAC Name1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H24F2N2O4S2/c1-24(2)19(14-3-5-15(21)6-4-14)11-23-18-12-29(25,26)13-20(18)30(27,28)17-9-7-16(22)8-10-17/h3-10,18-20,23H,11-13H2,1-2H3/t18-,19?,20-/m0/s1
InChIKeyREDOTXCYEHGWQM-WMEOFMBSSA-N
XLogP1.80
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 21005994
N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006079
N,N-diethyl-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006080
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124655077
N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006028
1-(4-ethylphenyl)-N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]ethane-1,2-diamine
CID 21006057
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-[4-(dimethylamino)phenyl]-N,N-dimethylethane-1,2-diamine
CID 21005993
N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006505
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006490
(3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006100
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006458
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine
CID 20897875

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine?
The IUPAC name of 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine (CID 21006098) is 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine is CN(C)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine?
The InChIKey is REDOTXCYEHGWQM-WMEOFMBSSA-N. The full InChI is InChI=1S/C20H24F2N2O4S2/c1-24(2)19(14-3-5-15(21)6-4-14)11-23-18-12-29(25,26)13-20(18)30(27,28)17-9-7-16(22)8-10-17/h3-10,18-20,23H,11-13H2,1-2H3/t18-,19?,20-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine?
1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine has a molecular weight of 458.55 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 21006098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).