1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine

C21H26ClFN2O4S2 — CID 21006458

IUPAC1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
SMILESCc1ccc(F)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccc(Cl)cc2)N(C)C)c1
InChIInChI=1S/C21H26ClFN2O4S2/c1-14-4-9-17(23)20(10-14)31(28,29)21-13-30(26,27)12-18(21)24-11-19(25(2)3)15-5-7-16(22)8-6-15/h4-10,18-19,21,24H,11-13H2,1-3H3/t18-,19?,21-/m0/s1
InChIKeyUXAONNNLJAJACY-GCSLORGYSA-N
MW489.03 g/mol
LogP2.62
Rot. Bonds7

About 1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine

1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine (PubChem CID 21006458) has the molecular formula C21H26ClFN2O4S2 and a molecular weight of 489.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
PubChem CID21006458
Molecular FormulaC21H26ClFN2O4S2
Molecular Weight489.03 g/mol
Exact Mass488.10
IUPAC Name1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
SMILESCc1ccc(F)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccc(Cl)cc2)N(C)C)c1
InChIInChI=1S/C21H26ClFN2O4S2/c1-14-4-9-17(23)20(10-14)31(28,29)21-13-30(26,27)12-18(21)24-11-19(25(2)3)15-5-7-16(22)8-6-15/h4-10,18-19,21,24H,11-13H2,1-3H3/t18-,19?,21-/m0/s1
InChIKeyUXAONNNLJAJACY-GCSLORGYSA-N
XLogP2.62
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.03
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 39774896
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 21006707
1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006098
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-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 21005994
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 39774953
N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006079
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-3-ylmethyl)thiolan-3-amine
CID 39774954
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)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006687

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine?
The IUPAC name of 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) is 1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine is Cc1ccc(F)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccc(Cl)cc2)N(C)C)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine?
The InChIKey is UXAONNNLJAJACY-GCSLORGYSA-N. The full InChI is InChI=1S/C21H26ClFN2O4S2/c1-14-4-9-17(23)20(10-14)31(28,29)21-13-30(26,27)12-18(21)24-11-19(25(2)3)15-5-7-16(22)8-6-15/h4-10,18-19,21,24H,11-13H2,1-3H3/t18-,19?,21-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine?
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine has a molecular weight of 489.03 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 21006458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).