5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide

C27H22BrN5O5S — CID 18727777

IUPAC5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C27H22BrN5O5S/c1-16(34)31-20-11-12-23(22(14-20)27(36)33-25-13-10-19(28)15-30-25)32-26(35)18-8-6-17(7-9-18)21-4-2-3-5-24(21)39(29,37)38/h2-15H,1H3,(H,31,34)(H,32,35)(H2,29,37,38)(H,30,33,36)
InChIKeyGTIRPBJPOACCKD-UHFFFAOYSA-N
MW608.47 g/mol
LogP4.62
Rot. Bonds7

About 5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide

5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide (PubChem CID 18727777) has the molecular formula C27H22BrN5O5S and a molecular weight of 608.47 g/mol. Its IUPAC name is 5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
PubChem CID18727777
Molecular FormulaC27H22BrN5O5S
Molecular Weight608.47 g/mol
Exact Mass607.05
IUPAC Name5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C27H22BrN5O5S/c1-16(34)31-20-11-12-23(22(14-20)27(36)33-25-13-10-19(28)15-30-25)32-26(35)18-8-6-17(7-9-18)21-4-2-3-5-24(21)39(29,37)38/h2-15H,1H3,(H,31,34)(H,32,35)(H2,29,37,38)(H,30,33,36)
InChIKeyGTIRPBJPOACCKD-UHFFFAOYSA-N
XLogP4.62
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.47
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide?
The IUPAC name of 5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide (CID 18727777) is 5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide is CC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C(=O)Nc2ccc(Br)cn2)c1.
What is the InChIKey of 5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide?
The InChIKey is GTIRPBJPOACCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O5S/c1-16(34)31-20-11-12-23(22(14-20)27(36)33-25-13-10-19(28)15-30-25)32-26(35)18-8-6-17(7-9-18)21-4-2-3-5-24(21)39(29,37)38/h2-15H,1H3,(H,31,34)(H,32,35)(H2,29,37,38)(H,30,33,36).
What are the key properties of 5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide?
5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide has a molecular weight of 608.47 g/mol, XLogP of 4.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18727777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).