N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide

C26H29BrN6O5S — CID 10189235

IUPACN'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
SMILESCN(C)CCNC(=O)C(CC(=O)Nc1ccc(Br)cn1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C26H29BrN6O5S/c1-33(2)14-13-29-26(36)21(15-24(34)32-23-12-11-19(27)16-30-23)31-25(35)18-9-7-17(8-10-18)20-5-3-4-6-22(20)39(28,37)38/h3-12,16,21H,13-15H2,1-2H3,(H,29,36)(H,31,35)(H2,28,37,38)(H,30,32,34)
InChIKeyJTRUWRXNSGTSAT-UHFFFAOYSA-N
MW617.53 g/mol
LogP1.96
Rot. Bonds11

About N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide

N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide (PubChem CID 10189235) has the molecular formula C26H29BrN6O5S and a molecular weight of 617.53 g/mol. Its IUPAC name is N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide.

Molecular Properties

Compound NameN'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
PubChem CID10189235
Molecular FormulaC26H29BrN6O5S
Molecular Weight617.53 g/mol
Exact Mass616.11
IUPAC NameN'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
SMILESCN(C)CCNC(=O)C(CC(=O)Nc1ccc(Br)cn1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C26H29BrN6O5S/c1-33(2)14-13-29-26(36)21(15-24(34)32-23-12-11-19(27)16-30-23)31-25(35)18-9-7-17(8-10-18)20-5-3-4-6-22(20)39(28,37)38/h3-12,16,21H,13-15H2,1-2H3,(H,29,36)(H,31,35)(H2,28,37,38)(H,30,32,34)
InChIKeyJTRUWRXNSGTSAT-UHFFFAOYSA-N
XLogP1.96
TPSA163.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.53
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide with MolForge

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Related Compounds

N-[(2R)-4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 44393197
N-[(2R)-4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 44393410
N-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-4-(2-sulfamoylphenyl)benzamide
CID 9933877
2''-Sulfamoyl-biphenyl-4-carboxylic acid [2-(5-bromo-pyridin-2-ylcarbamoyl)-phenyl]-amide
CID 9959268
2''-Sulfamoyl-biphenyl-4-carboxylic acid [2-(5-bromo-pyridin-2-ylcarbamoyl)-ethyl]-amide
CID 10185508
N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10189176
2''-Sulfamoyl-biphenyl-4-carboxylic acid [5-amino-2-(5-bromo-pyridin-2-ylcarbamoyl)-phenyl]-amide
CID 10303308
2''-Sulfamoyl-biphenyl-4-carboxylic acid [4-acetylamino-2-(5-bromo-pyridin-2-ylcarbamoyl)-phenyl]-amide
CID 18727777
2''-Sulfamoyl-biphenyl-4-carboxylic acid [4-amino-2-(5-bromo-pyridin-2-ylcarbamoyl)-phenyl]-amide
CID 22596430
N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]butanediamide
CID 44393271
N-(4-Bromo-phenyl)-4-methyl-3-(pyridin-2-ylsulfamoyl)-benzamide
CID 1144139
N-(4-bromophenyl)-4-fluoro-3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]benzamide
CID 4247029

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide?
The IUPAC name of N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide (CID 10189235) is N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide.
What is the SMILES notation for N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide?
The canonical SMILES for N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide is CN(C)CCNC(=O)C(CC(=O)Nc1ccc(Br)cn1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide?
The InChIKey is JTRUWRXNSGTSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN6O5S/c1-33(2)14-13-29-26(36)21(15-24(34)32-23-12-11-19(27)16-30-23)31-25(35)18-9-7-17(8-10-18)20-5-3-4-6-22(20)39(28,37)38/h3-12,16,21H,13-15H2,1-2H3,(H,29,36)(H,31,35)(H2,28,37,38)(H,30,32,34).
What are the key properties of N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide?
N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide has a molecular weight of 617.53 g/mol, XLogP of 1.96, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide is sourced from PubChem (CID 10189235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).