N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide

C11H13BrN2O3S — CID 64913377

IUPACN-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide
SMILESNc1cc(Br)ccc1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O3S/c12-8-1-2-10(9(13)5-8)14-11(15)7-3-4-18(16,17)6-7/h1-2,5,7H,3-4,6,13H2,(H,14,15)
InChIKeyHMDVWKGYLDLKKQ-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.40
Rot. Bonds2

About N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide

N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 64913377) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID64913377
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC NameN-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide
SMILESNc1cc(Br)ccc1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O3S/c12-8-1-2-10(9(13)5-8)14-11(15)7-3-4-18(16,17)6-7/h1-2,5,7H,3-4,6,13H2,(H,14,15)
InChIKeyHMDVWKGYLDLKKQ-UHFFFAOYSA-N
XLogP1.40
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534988
N-(3-amino-4-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 64913582
N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110863036
(3R)-N-(2-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 94015109
N-(2-fluoro-4-sulfamoylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 63297241
(3R)-N-(2,5-difluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534986
4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 62133428
N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 62057642
N-(2-amino-4-bromophenyl)oxane-2-carboxamide
CID 62213310
(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9069926
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083269

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide (CID 64913377) is N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide is Nc1cc(Br)ccc1NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is HMDVWKGYLDLKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-8-1-2-10(9(13)5-8)14-11(15)7-3-4-18(16,17)6-7/h1-2,5,7H,3-4,6,13H2,(H,14,15).
What are the key properties of N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide?
N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 333.21 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 64913377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).