4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide

C21H26FN3O5S2 — CID 21367388

IUPAC4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O5S2/c1-31(27,28)25(19-10-6-17(22)7-11-19)16-4-5-21(26)23-18-8-12-20(13-9-18)32(29,30)24-14-2-3-15-24/h6-13H,2-5,14-16H2,1H3,(H,23,26)
InChIKeyQLWRKZISJNJXKT-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.80
Rot. Bonds9

About 4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide

4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide (PubChem CID 21367388) has the molecular formula C21H26FN3O5S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
PubChem CID21367388
Molecular FormulaC21H26FN3O5S2
Molecular Weight483.59 g/mol
Exact Mass483.13
IUPAC Name4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O5S2/c1-31(27,28)25(19-10-6-17(22)7-11-19)16-4-5-21(26)23-18-8-12-20(13-9-18)32(29,30)24-14-2-3-15-24/h6-13H,2-5,14-16H2,1H3,(H,23,26)
InChIKeyQLWRKZISJNJXKT-UHFFFAOYSA-N
XLogP2.80
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100593463
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100581767
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21367689
N-(4-acetamidophenyl)-3-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 113143636
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 126262098
N-(4-ethoxyphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21173441
4-(4-ethoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)butanamide
CID 53286936
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3952309
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1007877
4-(4-ethyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)butanamide
CID 53286952
3-[butyl(methyl)amino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 108806921
N-(3-chloro-4-fluorophenyl)-3-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 113143620

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The IUPAC name of 4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide (CID 21367388) is 4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide.
What is the SMILES notation for 4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The canonical SMILES for 4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide is CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The InChIKey is QLWRKZISJNJXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S2/c1-31(27,28)25(19-10-6-17(22)7-11-19)16-4-5-21(26)23-18-8-12-20(13-9-18)32(29,30)24-14-2-3-15-24/h6-13H,2-5,14-16H2,1H3,(H,23,26).
What are the key properties of 4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide?
4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide has a molecular weight of 483.59 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 21367388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).