2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide

C25H27BrN2O5S — CID 43892388

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H27BrN2O5S/c1-32-23-15-10-19(17-24(23)33-2)7-6-16-27-25(29)18-28(21-13-11-20(26)12-14-21)34(30,31)22-8-4-3-5-9-22/h3-5,8-15,17H,6-7,16,18H2,1-2H3,(H,27,29)
InChIKeyAALDSWOXCUELRC-UHFFFAOYSA-N
MW547.47 g/mol
LogP4.41
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide (PubChem CID 43892388) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
PubChem CID43892388
Molecular FormulaC25H27BrN2O5S
Molecular Weight547.47 g/mol
Exact Mass546.08
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H27BrN2O5S/c1-32-23-15-10-19(17-24(23)33-2)7-6-16-27-25(29)18-28(21-13-11-20(26)12-14-21)34(30,31)22-8-4-3-5-9-22/h3-5,8-15,17H,6-7,16,18H2,1-2H3,(H,27,29)
InChIKeyAALDSWOXCUELRC-UHFFFAOYSA-N
XLogP4.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30205747
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30214103
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227497
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3683181
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(3-methoxypropyl)acetamide
CID 30169579
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30244396
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43898830
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30208402
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30229496
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242457
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2264008
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 43897803

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide (CID 43892388) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide is COc1ccc(CCCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The InChIKey is AALDSWOXCUELRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-32-23-15-10-19(17-24(23)33-2)7-6-16-27-25(29)18-28(21-13-11-20(26)12-14-21)34(30,31)22-8-4-3-5-9-22/h3-5,8-15,17H,6-7,16,18H2,1-2H3,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide has a molecular weight of 547.47 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide is sourced from PubChem (CID 43892388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).