N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

C20H24F2N2O4S — CID 46655665

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCOc1ccc(C(C)NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C20H24F2N2O4S/c1-14(15-6-11-19(28-3)18(22)13-15)23-20(25)5-4-12-24(2)29(26,27)17-9-7-16(21)8-10-17/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25)
InChIKeyUBCZHPHEPBEHCQ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.25
Rot. Bonds9

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (PubChem CID 46655665) has the molecular formula C20H24F2N2O4S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
PubChem CID46655665
Molecular FormulaC20H24F2N2O4S
Molecular Weight426.49 g/mol
Exact Mass426.14
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCOc1ccc(C(C)NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C20H24F2N2O4S/c1-14(15-6-11-19(28-3)18(22)13-15)23-20(25)5-4-12-24(2)29(26,27)17-9-7-16(21)8-10-17/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25)
InChIKeyUBCZHPHEPBEHCQ-UHFFFAOYSA-N
XLogP3.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 42029597
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(2-methoxyphenyl)propyl]butanamide
CID 46447025
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 55371906
N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 18145083
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 24616283
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24550136
4-[benzenesulfonyl(methyl)amino]-N-(1-phenylethyl)butanamide
CID 132654297
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 28547921
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 9410067
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30168616
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871944

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (CID 46655665) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is COc1ccc(C(C)NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The InChIKey is UBCZHPHEPBEHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O4S/c1-14(15-6-11-19(28-3)18(22)13-15)23-20(25)5-4-12-24(2)29(26,27)17-9-7-16(21)8-10-17/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide has a molecular weight of 426.49 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 46655665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).