N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide

C27H28BrN5O5S — CID 10189176

IUPACN-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(C(=O)NC(CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C27H28BrN5O5S/c28-20-12-13-24(30-17-20)32-25(34)16-22(27(36)33-14-4-1-5-15-33)31-26(35)19-10-8-18(9-11-19)21-6-2-3-7-23(21)39(29,37)38/h2-3,6-13,17,22H,1,4-5,14-16H2,(H,31,35)(H2,29,37,38)(H,30,32,34)
InChIKeyFDRKJXHUGXZBQD-UHFFFAOYSA-N
MW614.52 g/mol
LogP3.30
Rot. Bonds8

About N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide

N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 10189176) has the molecular formula C27H28BrN5O5S and a molecular weight of 614.52 g/mol. Its IUPAC name is N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID10189176
Molecular FormulaC27H28BrN5O5S
Molecular Weight614.52 g/mol
Exact Mass613.10
IUPAC NameN-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(C(=O)NC(CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C27H28BrN5O5S/c28-20-12-13-24(30-17-20)32-25(34)16-22(27(36)33-14-4-1-5-15-33)31-26(35)19-10-8-18(9-11-19)21-6-2-3-7-23(21)39(29,37)38/h2-3,6-13,17,22H,1,4-5,14-16H2,(H,31,35)(H2,29,37,38)(H,30,32,34)
InChIKeyFDRKJXHUGXZBQD-UHFFFAOYSA-N
XLogP3.30
TPSA151.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.52
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide (CID 10189176) is N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide is NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NC(CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is FDRKJXHUGXZBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O5S/c28-20-12-13-24(30-17-20)32-25(34)16-22(27(36)33-14-4-1-5-15-33)31-26(35)19-10-8-18(9-11-19)21-6-2-3-7-23(21)39(29,37)38/h2-3,6-13,17,22H,1,4-5,14-16H2,(H,31,35)(H2,29,37,38)(H,30,32,34).
What are the key properties of N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 614.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 10189176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).