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

C22H26BrF2N3O4S — CID 132626344

IUPACN-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C22H26BrF2N3O4S/c1-15(22(30)26-2)27(14-16-6-4-7-17(23)12-16)21(29)8-5-11-28(33(3,31)32)18-9-10-19(24)20(25)13-18/h4,6-7,9-10,12-13,15H,5,8,11,14H2,1-3H3,(H,26,30)
InChIKeyBJGLPUZCPUFQJQ-UHFFFAOYSA-N
MW546.43 g/mol
LogP3.44
Rot. Bonds10

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

N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132626344) has the molecular formula C22H26BrF2N3O4S and a molecular weight of 546.43 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132626344
Molecular FormulaC22H26BrF2N3O4S
Molecular Weight546.43 g/mol
Exact Mass545.08
IUPAC NameN-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C22H26BrF2N3O4S/c1-15(22(30)26-2)27(14-16-6-4-7-17(23)12-16)21(29)8-5-11-28(33(3,31)32)18-9-10-19(24)20(25)13-18/h4,6-7,9-10,12-13,15H,5,8,11,14H2,1-3H3,(H,26,30)
InChIKeyBJGLPUZCPUFQJQ-UHFFFAOYSA-N
XLogP3.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257578
N-[(3-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132627569
N-[(3-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100641964
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132677272
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 133152023
N-[(3-bromophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194691
N-[(3-bromophenyl)methyl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100730163
N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194747
N-[(4-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133211876
N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 132728239
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
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 100571269

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 132626344) is N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is BJGLPUZCPUFQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrF2N3O4S/c1-15(22(30)26-2)27(14-16-6-4-7-17(23)12-16)21(29)8-5-11-28(33(3,31)32)18-9-10-19(24)20(25)13-18/h4,6-7,9-10,12-13,15H,5,8,11,14H2,1-3H3,(H,26,30).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 546.43 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132626344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).