2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide

C17H19BrN2O3S — CID 3136902

IUPAC2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)Br
InChIInChI=1S/C17H19BrN2O3S/c1-2-19-17(21)13-20(12-14-6-4-3-5-7-14)24(22,23)16-10-8-15(18)9-11-16/h3-11H,2,12-13H2,1H3,(H,19,21)
InChIKeyYGHPZEJNOFWSID-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.00
Rot. Bonds7

About 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide

2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide (PubChem CID 3136902) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.30 g/mol. Its IUPAC name is 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
PubChem CID3136902
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.30 g/mol
Exact Mass410.03
IUPAC Name2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)Br
InChIInChI=1S/C17H19BrN2O3S/c1-2-19-17(21)13-20(12-14-6-4-3-5-7-14)24(22,23)16-10-8-15(18)9-11-16/h3-11H,2,12-13H2,1H3,(H,19,21)
InChIKeyYGHPZEJNOFWSID-UHFFFAOYSA-N
XLogP3.00
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity492

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

RmlA-IN-2
CID 154572775
2-(4-bromo-N-phenethylphenylsulfonamido)-N-(4-chlorobenzyl)acetamide
CID 1120653
2-[benzenesulfonyl(benzyl)amino]-N-tert-butylacetamide
CID 2252317
N~2~-benzyl-N~1~-[2-(1-cyclohexen-1-yl)ethyl]-N~2~-[(4-fluorophenyl)sulfonyl]glycinamide
CID 2301453
2-[benzenesulfonyl(benzyl)amino]-N-methylacetamide
CID 795181
N-[2-(1-cyclohexen-1-yl)ethyl]-2-{(2-fluorobenzyl)[(4-methylphenyl)sulfonyl]amino}acetamide
CID 1815035
4-bromo-N-[(2S)-1-oxo-1-[(4-sulfamoylphenyl)methylamino]propan-2-yl]benzamide
CID 2104316
N~2~-methyl-N-(2-phenylethyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2188522
N~2~-(2-fluorobenzyl)-N~2~-[(4-methylphenyl)sulfonyl]-N~1~-propylglycinamide
CID 2188946
N~2~-[(4-bromophenyl)sulfonyl]-N~2~-ethyl-N~1~-(2-phenylethyl)glycinamide
CID 2233057
2-[benzenesulfonyl-(phenylmethyl)amino]-N-ethylacetamide
CID 2252415
N~2~-[(4-bromophenyl)sulfonyl]-N~2~-methyl-N~1~-(2-phenylethyl)glycinamide
CID 2301201

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide?
The IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide (CID 3136902) is 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide?
The canonical SMILES for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide is CCNC(=O)CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)Br.
What is the InChIKey of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide?
The InChIKey is YGHPZEJNOFWSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-2-19-17(21)13-20(12-14-6-4-3-5-7-14)24(22,23)16-10-8-15(18)9-11-16/h3-11H,2,12-13H2,1H3,(H,19,21).
What are the key properties of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide?
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide has a molecular weight of 411.30 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide is sourced from PubChem (CID 3136902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).