3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide

C19H22BrN3O5S2 — CID 17356927

IUPAC3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1Br
InChIInChI=1S/C19H22BrN3O5S2/c1-23(2)30(25,26)15-7-5-14(6-8-15)21-19(29)22-18(24)13-4-9-17(16(20)12-13)28-11-10-27-3/h4-9,12H,10-11H2,1-3H3,(H2,21,22,24,29)
InChIKeyJOWPZUUHXGIJMI-UHFFFAOYSA-N
MW516.44 g/mol
LogP2.85
Rot. Bonds8

About 3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide

3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17356927) has the molecular formula C19H22BrN3O5S2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17356927
Molecular FormulaC19H22BrN3O5S2
Molecular Weight516.44 g/mol
Exact Mass515.02
IUPAC Name3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1Br
InChIInChI=1S/C19H22BrN3O5S2/c1-23(2)30(25,26)15-7-5-14(6-8-15)21-19(29)22-18(24)13-4-9-17(16(20)12-13)28-11-10-27-3/h4-9,12H,10-11H2,1-3H3,(H2,21,22,24,29)
InChIKeyJOWPZUUHXGIJMI-UHFFFAOYSA-N
XLogP2.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089795
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343076
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356384
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17356927) is 3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is JOWPZUUHXGIJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O5S2/c1-23(2)30(25,26)15-7-5-14(6-8-15)21-19(29)22-18(24)13-4-9-17(16(20)12-13)28-11-10-27-3/h4-9,12H,10-11H2,1-3H3,(H2,21,22,24,29).
What are the key properties of 3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 516.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17356927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).