3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide

C18H20BrN3O4S — CID 55951462

IUPAC3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide
SMILESCN(CC(=O)NCCC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20BrN3O4S/c1-22(27(25,26)16-5-3-2-4-6-16)13-18(24)20-12-11-17(23)21-15-9-7-14(19)8-10-15/h2-10H,11-13H2,1H3,(H,20,24)(H,21,23)
InChIKeyFDSXQZUCAIIMCZ-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.21
Rot. Bonds8

About 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide

3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide (PubChem CID 55951462) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide
PubChem CID55951462
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Name3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide
SMILESCN(CC(=O)NCCC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20BrN3O4S/c1-22(27(25,26)16-5-3-2-4-6-16)13-18(24)20-12-11-17(23)21-15-9-7-14(19)8-10-15/h2-10H,11-13H2,1H3,(H,20,24)(H,21,23)
InChIKeyFDSXQZUCAIIMCZ-UHFFFAOYSA-N
XLogP2.21
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide
CID 38950843
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate
CID 46488251
2-[benzenesulfonyl(methyl)amino]-N-pentylacetamide
CID 40604128
2-[benzenesulfonyl(methyl)amino]-N-[3-(methylamino)propyl]acetamide
CID 119429589
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylethyl)acetamide
CID 9482978
2-[benzenesulfonyl(methyl)amino]-N-(2,5-dibromophenyl)acetamide
CID 46404289
2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 2178261
3-(benzenesulfonyl)-N-(4-bromophenyl)propanamide
CID 7202615
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 2709729

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide?
The IUPAC name of 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide (CID 55951462) is 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide.
What is the SMILES notation for 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide?
The canonical SMILES for 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide is CN(CC(=O)NCCC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide?
The InChIKey is FDSXQZUCAIIMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-22(27(25,26)16-5-3-2-4-6-16)13-18(24)20-12-11-17(23)21-15-9-7-14(19)8-10-15/h2-10H,11-13H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide?
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide has a molecular weight of 454.35 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide is sourced from PubChem (CID 55951462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).