4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C29H33F2N3O5S — CID 132630767

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C29H33F2N3O5S/c1-32-29(36)27(18-21-9-5-4-6-10-21)33(20-22-11-7-12-24(17-22)39-2)28(35)13-8-16-34(40(3,37)38)23-14-15-25(30)26(31)19-23/h4-7,9-12,14-15,17,19,27H,8,13,16,18,20H2,1-3H3,(H,32,36)
InChIKeyRFJUDGZOJGEGIX-UHFFFAOYSA-N
MW573.66 g/mol
LogP3.91
Rot. Bonds13

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132630767) has the molecular formula C29H33F2N3O5S and a molecular weight of 573.66 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID132630767
Molecular FormulaC29H33F2N3O5S
Molecular Weight573.66 g/mol
Exact Mass573.21
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C29H33F2N3O5S/c1-32-29(36)27(18-21-9-5-4-6-10-21)33(20-22-11-7-12-24(17-22)39-2)28(35)13-8-16-34(40(3,37)38)23-14-15-25(30)26(31)19-23/h4-7,9-12,14-15,17,19,27H,8,13,16,18,20H2,1-3H3,(H,32,36)
InChIKeyRFJUDGZOJGEGIX-UHFFFAOYSA-N
XLogP3.91
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125092957
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125050722
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 100681760
N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132637831
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100690506
N-[(2,6-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132637830
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125109871
N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125111534
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133225485
N-benzyl-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133212212
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125106988
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 100547562

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132630767) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is RFJUDGZOJGEGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O5S/c1-32-29(36)27(18-21-9-5-4-6-10-21)33(20-22-11-7-12-24(17-22)39-2)28(35)13-8-16-34(40(3,37)38)23-14-15-25(30)26(31)19-23/h4-7,9-12,14-15,17,19,27H,8,13,16,18,20H2,1-3H3,(H,32,36).
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 573.66 g/mol, XLogP of 3.91, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132630767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).