N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide

C23H20BrN5O3S — CID 10481978

IUPACN-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Br)c2c1
InChIInChI=1S/C23H20BrN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
InChIKeyOILPCJZAWDBHHE-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.71
Rot. Bonds6

About N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide

N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide (PubChem CID 10481978) has the molecular formula C23H20BrN5O3S and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide
PubChem CID10481978
Molecular FormulaC23H20BrN5O3S
Molecular Weight526.42 g/mol
Exact Mass525.05
IUPAC NameN-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide
SMILES[H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Br)c2c1
InChIInChI=1S/C23H20BrN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
InChIKeyOILPCJZAWDBHHE-UHFFFAOYSA-N
XLogP3.71
TPSA154.92 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide?
The IUPAC name of N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide (CID 10481978) is N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide is [H]/N=C(\N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Br)c2c1.
What is the InChIKey of N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide?
The InChIKey is OILPCJZAWDBHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32).
What are the key properties of N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide?
N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide has a molecular weight of 526.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 10481978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).