2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide

C16H17BrN2O5S — CID 55349817

IUPAC2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1OC
InChIInChI=1S/C16H17BrN2O5S/c1-23-14-6-3-10(7-15(14)24-2)9-19-16(20)12-8-11(25(18,21)22)4-5-13(12)17/h3-8H,9H2,1-2H3,(H,19,20)(H2,18,21,22)
InChIKeyLVHUIOVRDONTKE-UHFFFAOYSA-N
MW429.29 g/mol
LogP2.04
Rot. Bonds6

About 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide

2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide (PubChem CID 55349817) has the molecular formula C16H17BrN2O5S and a molecular weight of 429.29 g/mol. Its IUPAC name is 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide
PubChem CID55349817
Molecular FormulaC16H17BrN2O5S
Molecular Weight429.29 g/mol
Exact Mass428.00
IUPAC Name2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1OC
InChIInChI=1S/C16H17BrN2O5S/c1-23-14-6-3-10(7-15(14)24-2)9-19-16(20)12-8-11(25(18,21)22)4-5-13(12)17/h3-8H,9H2,1-2H3,(H,19,20)(H2,18,21,22)
InChIKeyLVHUIOVRDONTKE-UHFFFAOYSA-N
XLogP2.04
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-methoxy-5-sulfamoylbenzamide
CID 827282
2-methoxy-N-[(3-methoxyphenyl)methyl]-5-sulfamoylbenzamide
CID 9495729
N-[(2-bromo-5-fluorophenyl)methyl]-2-methoxy-5-sulfamoylbenzamide
CID 55947717
2-bromo-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 31540706
2-methoxy-4,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761535
N-ethyl-2-methoxy-5-sulfamoylbenzamide
CID 6473438
4-methoxy-2,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110763175
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111200889
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
N-butyl-2-methoxy-5-sulfamoylbenzamide
CID 31321939
N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methoxy-5-sulfamoylbenzamide
CID 55848290
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 51143121

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide?
The IUPAC name of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide (CID 55349817) is 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide.
What is the SMILES notation for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide?
The canonical SMILES for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide is COc1ccc(CNC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1OC.
What is the InChIKey of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide?
The InChIKey is LVHUIOVRDONTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5S/c1-23-14-6-3-10(7-15(14)24-2)9-19-16(20)12-8-11(25(18,21)22)4-5-13(12)17/h3-8H,9H2,1-2H3,(H,19,20)(H2,18,21,22).
What are the key properties of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide?
2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide has a molecular weight of 429.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-5-sulfamoylbenzamide is sourced from PubChem (CID 55349817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).