2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C23H29ClFN3O4S — CID 133204949

IUPAC2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C23H29ClFN3O4S/c1-16(2)13-26-23(30)17(3)27(14-18-6-5-7-19(24)12-18)22(29)15-28(33(4,31)32)21-10-8-20(25)9-11-21/h5-12,16-17H,13-15H2,1-4H3,(H,26,30)
InChIKeyBFVMHTUDAJXDPW-UHFFFAOYSA-N
MW498.02 g/mol
LogP3.43
Rot. Bonds10

About 2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133204949) has the molecular formula C23H29ClFN3O4S and a molecular weight of 498.02 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID133204949
Molecular FormulaC23H29ClFN3O4S
Molecular Weight498.02 g/mol
Exact Mass497.16
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C23H29ClFN3O4S/c1-16(2)13-26-23(30)17(3)27(14-18-6-5-7-19(24)12-18)22(29)15-28(33(4,31)32)21-10-8-20(25)9-11-21/h5-12,16-17H,13-15H2,1-4H3,(H,26,30)
InChIKeyBFVMHTUDAJXDPW-UHFFFAOYSA-N
XLogP3.43
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100715014
(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100717157
2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204989
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100715207
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132724333
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100612697
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716501
2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204959
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100715177
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716466
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716526
(2S)-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100715220

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 133204949) is 2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is BFVMHTUDAJXDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O4S/c1-16(2)13-26-23(30)17(3)27(14-18-6-5-7-19(24)12-18)22(29)15-28(33(4,31)32)21-10-8-20(25)9-11-21/h5-12,16-17H,13-15H2,1-4H3,(H,26,30).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 498.02 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133204949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).