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

C25H20BrN5O4S — CID 22596430

IUPAC5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
SMILESNc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C25H20BrN5O4S/c26-17-9-12-23(29-14-17)31-25(33)20-13-18(27)10-11-21(20)30-24(32)16-7-5-15(6-8-16)19-3-1-2-4-22(19)36(28,34)35/h1-14H,27H2,(H,30,32)(H2,28,34,35)(H,29,31,33)
InChIKeyBCTHOXQGNCNZPW-UHFFFAOYSA-N
MW566.44 g/mol
LogP4.25
Rot. Bonds6

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

5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide (PubChem CID 22596430) has the molecular formula C25H20BrN5O4S and a molecular weight of 566.44 g/mol. Its IUPAC name is 5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
PubChem CID22596430
Molecular FormulaC25H20BrN5O4S
Molecular Weight566.44 g/mol
Exact Mass565.04
IUPAC Name5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
SMILESNc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C25H20BrN5O4S/c26-17-9-12-23(29-14-17)31-25(33)20-13-18(27)10-11-21(20)30-24(32)16-7-5-15(6-8-16)19-3-1-2-4-22(19)36(28,34)35/h1-14H,27H2,(H,30,32)(H2,28,34,35)(H,29,31,33)
InChIKeyBCTHOXQGNCNZPW-UHFFFAOYSA-N
XLogP4.25
TPSA157.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.44
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]pyridine-2-carboxamide
CID 10302828
N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide
CID 73460739
4-(methanesulfonamido)-N-(5-methyl-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
CID 59676755
N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
CID 10145948
N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10122004
N-[[2-[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]pyridine-4-carboxamide
CID 90767981
ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate
CID 10168207
N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-cyanobenzoyl)amino]benzamide
CID 22601675
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[[(2-methoxyacetyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]benzoyl]amino]benzamide
CID 91540911
5-amino-N-(5-bromo-2-pyridinyl)-2-(dimethylamino)benzamide
CID 61095320
2-amino-N-(5-bromo-2-pyridinyl)benzamide
CID 13348356
N-(5-bromo-2-pyridinyl)-4-iodobenzamide
CID 4066488

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide?
The IUPAC name of 5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide (CID 22596430) is 5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide is Nc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C(=O)Nc2ccc(Br)cn2)c1.
What is the InChIKey of 5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide?
The InChIKey is BCTHOXQGNCNZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O4S/c26-17-9-12-23(29-14-17)31-25(33)20-13-18(27)10-11-21(20)30-24(32)16-7-5-15(6-8-16)19-3-1-2-4-22(19)36(28,34)35/h1-14H,27H2,(H,30,32)(H2,28,34,35)(H,29,31,33).
What are the key properties of 5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide?
5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide has a molecular weight of 566.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide is sourced from PubChem (CID 22596430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).