N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C31H38FN3O4S — CID 133257217

IUPACN-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C31H38FN3O4S/c1-23(2)33-31(37)29(21-25-9-6-5-7-10-25)34(22-26-14-16-27(32)17-15-26)30(36)11-8-20-35(40(4,38)39)28-18-12-24(3)13-19-28/h5-7,9-10,12-19,23,29H,8,11,20-22H2,1-4H3,(H,33,37)
InChIKeyNAALAGBUMKEBCX-UHFFFAOYSA-N
MW567.73 g/mol
LogP4.85
Rot. Bonds13

About N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133257217) has the molecular formula C31H38FN3O4S and a molecular weight of 567.73 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID133257217
Molecular FormulaC31H38FN3O4S
Molecular Weight567.73 g/mol
Exact Mass567.26
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C31H38FN3O4S/c1-23(2)33-31(37)29(21-25-9-6-5-7-10-25)34(22-26-14-16-27(32)17-15-26)30(36)11-8-20-35(40(4,38)39)28-18-12-24(3)13-19-28/h5-7,9-10,12-19,23,29H,8,11,20-22H2,1-4H3,(H,33,37)
InChIKeyNAALAGBUMKEBCX-UHFFFAOYSA-N
XLogP4.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100515783
N-benzyl-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133195391
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257229
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257235
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257243
4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100510386
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 100731875
N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133195393
2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132678050
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125102102
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258267
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133192295

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133257217) is N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is NAALAGBUMKEBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O4S/c1-23(2)33-31(37)29(21-25-9-6-5-7-10-25)34(22-26-14-16-27(32)17-15-26)30(36)11-8-20-35(40(4,38)39)28-18-12-24(3)13-19-28/h5-7,9-10,12-19,23,29H,8,11,20-22H2,1-4H3,(H,33,37).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 567.73 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133257217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).