N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide

C21H19BrN4O4S — CID 10185508

IUPACN-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C21H19BrN4O4S/c22-16-9-10-19(25-13-16)26-20(27)11-12-24-21(28)15-7-5-14(6-8-15)17-3-1-2-4-18(17)31(23,29)30/h1-10,13H,11-12H2,(H,24,28)(H2,23,29,30)(H,25,26,27)
InChIKeyLSVUEGNGFQDECP-UHFFFAOYSA-N
MW503.38 g/mol
LogP2.92
Rot. Bonds7

About N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide

N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 10185508) has the molecular formula C21H19BrN4O4S and a molecular weight of 503.38 g/mol. Its IUPAC name is N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID10185508
Molecular FormulaC21H19BrN4O4S
Molecular Weight503.38 g/mol
Exact Mass502.03
IUPAC NameN-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C21H19BrN4O4S/c22-16-9-10-19(25-13-16)26-20(27)11-12-24-21(28)15-7-5-14(6-8-15)17-3-1-2-4-18(17)31(23,29)30/h1-10,13H,11-12H2,(H,24,28)(H2,23,29,30)(H,25,26,27)
InChIKeyLSVUEGNGFQDECP-UHFFFAOYSA-N
XLogP2.92
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide (CID 10185508) is N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide is NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is LSVUEGNGFQDECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4S/c22-16-9-10-19(25-13-16)26-20(27)11-12-24-21(28)15-7-5-14(6-8-15)17-3-1-2-4-18(17)31(23,29)30/h1-10,13H,11-12H2,(H,24,28)(H2,23,29,30)(H,25,26,27).
What are the key properties of N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide?
N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 503.38 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 10185508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).