2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide

C24H24BrN3O5S — CID 126319908

IUPAC2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24BrN3O5S/c1-33-15-14-26-24(30)21-12-5-6-13-22(21)27-23(29)17-28(19-9-7-8-18(25)16-19)34(31,32)20-10-3-2-4-11-20/h2-13,16H,14-15,17H2,1H3,(H,26,30)(H,27,29)
InChIKeyDCMHUSOHMWKXDZ-UHFFFAOYSA-N
MW546.44 g/mol
LogP3.66
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide (PubChem CID 126319908) has the molecular formula C24H24BrN3O5S and a molecular weight of 546.44 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
PubChem CID126319908
Molecular FormulaC24H24BrN3O5S
Molecular Weight546.44 g/mol
Exact Mass545.06
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24BrN3O5S/c1-33-15-14-26-24(30)21-12-5-6-13-22(21)27-23(29)17-28(19-9-7-8-18(25)16-19)34(31,32)20-10-3-2-4-11-20/h2-13,16H,14-15,17H2,1H3,(H,26,30)(H,27,29)
InChIKeyDCMHUSOHMWKXDZ-UHFFFAOYSA-N
XLogP3.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 126032018
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126135286
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
CID 126117050
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-ethylphenyl)acetamide
CID 30169534
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 126265123
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-butylbenzamide
CID 21371714
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126126465
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1005944
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]amino]-N-propylbenzamide
CID 21372646
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126123469
2-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 30271390
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145187

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide (CID 126319908) is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide?
The InChIKey is DCMHUSOHMWKXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O5S/c1-33-15-14-26-24(30)21-12-5-6-13-22(21)27-23(29)17-28(19-9-7-8-18(25)16-19)34(31,32)20-10-3-2-4-11-20/h2-13,16H,14-15,17H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide?
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide has a molecular weight of 546.44 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 126319908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).