2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide

C17H18BrFN2O4S — CID 55706851

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide
SMILESCN(CC(=O)NCCOc1cccc(F)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrFN2O4S/c1-21(26(23,24)16-7-5-13(18)6-8-16)12-17(22)20-9-10-25-15-4-2-3-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,20,22)
InChIKeyXYQICPQOZFKCKY-UHFFFAOYSA-N
MW445.31 g/mol
LogP2.40
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide (PubChem CID 55706851) has the molecular formula C17H18BrFN2O4S and a molecular weight of 445.31 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide
PubChem CID55706851
Molecular FormulaC17H18BrFN2O4S
Molecular Weight445.31 g/mol
Exact Mass444.02
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide
SMILESCN(CC(=O)NCCOc1cccc(F)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrFN2O4S/c1-21(26(23,24)16-7-5-13(18)6-8-16)12-17(22)20-9-10-25-15-4-2-3-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,20,22)
InChIKeyXYQICPQOZFKCKY-UHFFFAOYSA-N
XLogP2.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803318
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9365896
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 60707775
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 41365054
methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate
CID 46488251
methyl N-[2-(3-fluorophenoxy)ethyl]carbamate
CID 110477679
1-[2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970330
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9365795
3-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(3-fluorophenoxy)ethyl]propanamide
CID 46461279
2-[cyclopropyl-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]amino]propanoic acid
CID 122100687

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide (CID 55706851) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide is CN(CC(=O)NCCOc1cccc(F)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
The InChIKey is XYQICPQOZFKCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O4S/c1-21(26(23,24)16-7-5-13(18)6-8-16)12-17(22)20-9-10-25-15-4-2-3-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,20,22).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide has a molecular weight of 445.31 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide is sourced from PubChem (CID 55706851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).