4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide

C23H28F3N3O4S — CID 132679799

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C23H28F3N3O4S/c1-4-27-23(31)16(2)28(15-17-7-9-18(24)10-8-17)22(30)6-5-13-29(34(3,32)33)19-11-12-20(25)21(26)14-19/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,27,31)
InChIKeyRVKLSSHWDOVSRV-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.20
Rot. Bonds11

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 132679799) has the molecular formula C23H28F3N3O4S and a molecular weight of 499.56 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID132679799
Molecular FormulaC23H28F3N3O4S
Molecular Weight499.56 g/mol
Exact Mass499.18
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C23H28F3N3O4S/c1-4-27-23(31)16(2)28(15-17-7-9-18(24)10-8-17)22(30)6-5-13-29(34(3,32)33)19-11-12-20(25)21(26)14-19/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,27,31)
InChIKeyRVKLSSHWDOVSRV-UHFFFAOYSA-N
XLogP3.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681963
N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132687909
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132631040
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100529090
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132735931
N-[(4-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133211876
N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132690337
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100715286
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100715295
N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 125109996
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132630482
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125070669

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide (CID 132679799) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide is CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is RVKLSSHWDOVSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O4S/c1-4-27-23(31)16(2)28(15-17-7-9-18(24)10-8-17)22(30)6-5-13-29(34(3,32)33)19-11-12-20(25)21(26)14-19/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,27,31).
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 499.56 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 132679799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).