2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide

C19H21BrFN3O3S — CID 55889160

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCCC2)c(F)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrFN3O3S/c1-23(28(26,27)16-7-4-14(20)5-8-16)13-19(25)22-15-6-9-18(17(21)12-15)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,25)
InChIKeyJKOLBOUVVNZCFM-UHFFFAOYSA-N
MW470.36 g/mol
LogP3.45
Rot. Bonds6

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 55889160) has the molecular formula C19H21BrFN3O3S and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID55889160
Molecular FormulaC19H21BrFN3O3S
Molecular Weight470.36 g/mol
Exact Mass469.05
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCCC2)c(F)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrFN3O3S/c1-23(28(26,27)16-7-4-14(20)5-8-16)13-19(25)22-15-6-9-18(17(21)12-15)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,25)
InChIKeyJKOLBOUVVNZCFM-UHFFFAOYSA-N
XLogP3.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrazol-1-ylphenyl)acetamide
CID 55892273
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide
CID 38950843
N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 9495307
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]acetamide
CID 38950281
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(3-fluoro-4-imidazol-1-ylphenyl)acetamide
CID 55956292
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 25162057
N-(3-chloro-4-methylphenyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 1319537
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 100792364
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-pyrazol-1-ylphenyl)acetamide
CID 55766018

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide (CID 55889160) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCCC2)c(F)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is JKOLBOUVVNZCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O3S/c1-23(28(26,27)16-7-4-14(20)5-8-16)13-19(25)22-15-6-9-18(17(21)12-15)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,25).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 470.36 g/mol, XLogP of 3.45, 6 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-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 55889160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).