2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide

C16H14BrClF2N2O2S — CID 46341827

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESO=S1(=O)N(Cc2ccc(Br)cc2F)CCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H14BrClF2N2O2S/c17-13-3-1-12(16(20)7-13)10-22-6-5-21(25(22,23)24)9-11-2-4-14(19)8-15(11)18/h1-4,7-8H,5-6,9-10H2
InChIKeyGOGWOOOGQHFREY-UHFFFAOYSA-N
MW451.72 g/mol
LogP3.94
Rot. Bonds4

About 2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide

2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 46341827) has the molecular formula C16H14BrClF2N2O2S and a molecular weight of 451.72 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID46341827
Molecular FormulaC16H14BrClF2N2O2S
Molecular Weight451.72 g/mol
Exact Mass449.96
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESO=S1(=O)N(Cc2ccc(Br)cc2F)CCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H14BrClF2N2O2S/c17-13-3-1-12(16(20)7-13)10-22-6-5-21(25(22,23)24)9-11-2-4-14(19)8-15(11)18/h1-4,7-8H,5-6,9-10H2
InChIKeyGOGWOOOGQHFREY-UHFFFAOYSA-N
XLogP3.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.72
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide (CID 46341827) is 2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide is O=S1(=O)N(Cc2ccc(Br)cc2F)CCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is GOGWOOOGQHFREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF2N2O2S/c17-13-3-1-12(16(20)7-13)10-22-6-5-21(25(22,23)24)9-11-2-4-14(19)8-15(11)18/h1-4,7-8H,5-6,9-10H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 451.72 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-5-[(2-chloro-4-fluorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 46341827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).