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

C27H31BrN6O5S — CID 10145948

IUPACN'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
SMILESCN(C)CCN(C)C(=O)C(CC(=O)Nc1ccc(Br)cn1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C27H31BrN6O5S/c1-33(2)14-15-34(3)27(37)22(16-25(35)32-24-13-12-20(28)17-30-24)31-26(36)19-10-8-18(9-11-19)21-6-4-5-7-23(21)40(29,38)39/h4-13,17,22H,14-16H2,1-3H3,(H,31,36)(H2,29,38,39)(H,30,32,35)
InChIKeyXXLPKXQZQCWSGJ-UHFFFAOYSA-N
MW631.55 g/mol
LogP2.31
Rot. Bonds11

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

N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide (PubChem CID 10145948) has the molecular formula C27H31BrN6O5S and a molecular weight of 631.55 g/mol. Its IUPAC name is N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide.

Molecular Properties

Compound NameN'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
PubChem CID10145948
Molecular FormulaC27H31BrN6O5S
Molecular Weight631.55 g/mol
Exact Mass630.13
IUPAC NameN'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
SMILESCN(C)CCN(C)C(=O)C(CC(=O)Nc1ccc(Br)cn1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C27H31BrN6O5S/c1-33(2)14-15-34(3)27(37)22(16-25(35)32-24-13-12-20(28)17-30-24)31-26(36)19-10-8-18(9-11-19)21-6-4-5-7-23(21)40(29,38)39/h4-13,17,22H,14-16H2,1-3H3,(H,31,36)(H2,29,38,39)(H,30,32,35)
InChIKeyXXLPKXQZQCWSGJ-UHFFFAOYSA-N
XLogP2.31
TPSA154.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.55
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10122004
ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate
CID 10168207
N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10118630
N-(5-bromo-2-pyridinyl)-3-[[4-(2-sulfamoylphenyl)benzoyl]amino]pyridine-2-carboxamide
CID 10302828
5-amino-N-(5-bromo-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
CID 22596430
N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide
CID 73460739
(3S)-3-amino-N-(5-bromo-2-pyridinyl)-4-hydroxybutanamide
CID 130348311
4-(methanesulfonamido)-N-(5-methyl-2-pyridinyl)-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]benzamide
CID 59676755
4-bromo-N-[5-[3-(dimethylamino)propylamino]-2-pyridinyl]benzamide
CID 113025721
N-(2-butan-2-ylphenyl)-4-(2-sulfamoylphenyl)benzamide
CID 142083128
N-(5-bromo-2-pyridinyl)-2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]acetamide
CID 95166488
N-[3-oxo-3-(2-sulfamoylanilino)propyl]-4-(2-sulfamoylphenyl)benzamide
CID 10207318

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide?
The IUPAC name of N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide (CID 10145948) is N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide.
What is the SMILES notation for N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide?
The canonical SMILES for N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide is CN(C)CCN(C)C(=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]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide?
The InChIKey is XXLPKXQZQCWSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN6O5S/c1-33(2)14-15-34(3)27(37)22(16-25(35)32-24-13-12-20(28)17-30-24)31-26(36)19-10-8-18(9-11-19)21-6-4-5-7-23(21)40(29,38)39/h4-13,17,22H,14-16H2,1-3H3,(H,31,36)(H2,29,38,39)(H,30,32,35).
What are the key properties of N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide?
N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide has a molecular weight of 631.55 g/mol, XLogP of 2.31, 11 rotatable bonds, 3 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]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide is sourced from PubChem (CID 10145948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).