N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C24H28Cl2FN3O4S — CID 133198665

IUPACN-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H28Cl2FN3O4S/c1-16(24(32)28-19-8-4-5-9-19)29(14-17-7-3-6-10-21(17)27)23(31)15-30(35(2,33)34)22-12-11-18(25)13-20(22)26/h3,6-7,10-13,16,19H,4-5,8-9,14-15H2,1-2H3,(H,28,32)
InChIKeyVMUPBCGQABUUQM-UHFFFAOYSA-N
MW544.48 g/mol
LogP4.37
Rot. Bonds9

About N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 133198665) has the molecular formula C24H28Cl2FN3O4S and a molecular weight of 544.48 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID133198665
Molecular FormulaC24H28Cl2FN3O4S
Molecular Weight544.48 g/mol
Exact Mass543.12
IUPAC NameN-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H28Cl2FN3O4S/c1-16(24(32)28-19-8-4-5-9-19)29(14-17-7-3-6-10-21(17)27)23(31)15-30(35(2,33)34)22-12-11-18(25)13-20(22)26/h3,6-7,10-13,16,19H,4-5,8-9,14-15H2,1-2H3,(H,28,32)
InChIKeyVMUPBCGQABUUQM-UHFFFAOYSA-N
XLogP4.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100557088
2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132628673
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132625285
N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132637165
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198591
(2S)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100609196
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100556281
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132622658
N-cyclohexyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133174754
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 133174890
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125060512
(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125052371

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 133198665) is N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CC(C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is VMUPBCGQABUUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O4S/c1-16(24(32)28-19-8-4-5-9-19)29(14-17-7-3-6-10-21(17)27)23(31)15-30(35(2,33)34)22-12-11-18(25)13-20(22)26/h3,6-7,10-13,16,19H,4-5,8-9,14-15H2,1-2H3,(H,28,32).
What are the key properties of N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 544.48 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133198665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).