2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C32H32FN3O4S — CID 132630776

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H32FN3O4S/c1-24-13-9-12-20-29(24)36(41(39,40)27-17-7-4-8-18-27)23-31(37)35(22-26-16-10-11-19-28(26)33)30(32(38)34-2)21-25-14-5-3-6-15-25/h3-20,30H,21-23H2,1-2H3,(H,34,38)
InChIKeyWCGLWLHACSLPPF-UHFFFAOYSA-N
MW573.69 g/mol
LogP4.72
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132630776) has the molecular formula C32H32FN3O4S and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132630776
Molecular FormulaC32H32FN3O4S
Molecular Weight573.69 g/mol
Exact Mass573.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H32FN3O4S/c1-24-13-9-12-20-29(24)36(41(39,40)27-17-7-4-8-18-27)23-31(37)35(22-26-16-10-11-19-28(26)33)30(32(38)34-2)21-25-14-5-3-6-15-25/h3-20,30H,21-23H2,1-2H3,(H,34,38)
InChIKeyWCGLWLHACSLPPF-UHFFFAOYSA-N
XLogP4.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132635832
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132637032
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132639895
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262538
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622839
(2S)-N-[(2R)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111580
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674848
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132626044
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100666443
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262384
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132641455
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100675435

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132630776) is 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is WCGLWLHACSLPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4S/c1-24-13-9-12-20-29(24)36(41(39,40)27-17-7-4-8-18-27)23-31(37)35(22-26-16-10-11-19-28(26)33)30(32(38)34-2)21-25-14-5-3-6-15-25/h3-20,30H,21-23H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 573.69 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132630776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).