2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C28H32FN3O4S — CID 132622865

IUPAC2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C28H32FN3O4S/c1-3-18-30-28(34)26(19-22-12-6-4-7-13-22)31(20-23-14-10-11-17-25(23)29)27(33)21-32(37(2,35)36)24-15-8-5-9-16-24/h4-17,26H,3,18-21H2,1-2H3,(H,30,34)
InChIKeyNBDMQYMERSQDCL-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.76
Rot. Bonds12

About 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132622865) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132622865
Molecular FormulaC28H32FN3O4S
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC Name2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C28H32FN3O4S/c1-3-18-30-28(34)26(19-22-12-6-4-7-13-22)31(20-23-14-10-11-17-25(23)29)27(33)21-32(37(2,35)36)24-15-8-5-9-16-24/h4-17,26H,3,18-21H2,1-2H3,(H,30,34)
InChIKeyNBDMQYMERSQDCL-UHFFFAOYSA-N
XLogP3.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100647270
N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 132625161
(2S)-N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100645904
2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622871
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132634533
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645044
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132622897
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623974
2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622331
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255657
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633200
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641692

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132622865) is 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is NBDMQYMERSQDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-3-18-30-28(34)26(19-22-12-6-4-7-13-22)31(20-23-14-10-11-17-25(23)29)27(33)21-32(37(2,35)36)24-15-8-5-9-16-24/h4-17,26H,3,18-21H2,1-2H3,(H,30,34).
What are the key properties of 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 525.65 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132622865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).