4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol

C11H13Br2NO4S — CID 103413334

IUPAC4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol
SMILESCOc1cc(NC2CS(=O)(=O)CC2O)c(Br)cc1Br
InChIInChI=1S/C11H13Br2NO4S/c1-18-11-3-8(6(12)2-7(11)13)14-9-4-19(16,17)5-10(9)15/h2-3,9-10,14-15H,4-5H2,1H3
InChIKeyLPRANRFCIRDYRS-UHFFFAOYSA-N
MW415.10 g/mol
LogP1.79
Rot. Bonds3

About 4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol

4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol (PubChem CID 103413334) has the molecular formula C11H13Br2NO4S and a molecular weight of 415.10 g/mol. Its IUPAC name is 4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol
PubChem CID103413334
Molecular FormulaC11H13Br2NO4S
Molecular Weight415.10 g/mol
Exact Mass412.89
IUPAC Name4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol
SMILESCOc1cc(NC2CS(=O)(=O)CC2O)c(Br)cc1Br
InChIInChI=1S/C11H13Br2NO4S/c1-18-11-3-8(6(12)2-7(11)13)14-9-4-19(16,17)5-10(9)15/h2-3,9-10,14-15H,4-5H2,1H3
InChIKeyLPRANRFCIRDYRS-UHFFFAOYSA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.10
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dibromo-5-methoxyanilino)cycloheptan-1-ol
CID 103412767
4-(2-bromo-4-methylanilino)-1,1-dioxothiolan-3-ol
CID 60884246
2,4-dibromo-5-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 103412212
4-(2-bromoanilino)-1,1-dioxothiolan-3-ol
CID 21238967
4-(5-bromo-2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 62913766
4-(4-bromo-2-fluoroanilino)-1,1-dioxothiolan-3-ol
CID 60885079
3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one
CID 103412782
4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665905
2-amino-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 103413499
N-carbamoyl-2-(2,4-dibromo-5-methoxyanilino)acetamide
CID 103412671
4-[(6-methoxy-3-pyridinyl)amino]-1,1-dioxothiolan-3-ol
CID 60884021
3-(2,4-dibromo-5-methoxyanilino)-N-ethylpropanamide
CID 103412756

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol (CID 103413334) is 4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol is COc1cc(NC2CS(=O)(=O)CC2O)c(Br)cc1Br.
What is the InChIKey of 4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is LPRANRFCIRDYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO4S/c1-18-11-3-8(6(12)2-7(11)13)14-9-4-19(16,17)5-10(9)15/h2-3,9-10,14-15H,4-5H2,1H3.
What are the key properties of 4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol?
4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 415.10 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dibromo-5-methoxyanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 103413334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).