2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide

C28H32ClN3O5S — CID 133201328

IUPAC2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C28H32ClN3O5S/c1-20(2)30-28(34)21(3)31(18-22-9-8-10-23(29)17-22)27(33)19-32(38(4,35)36)24-13-15-26(16-14-24)37-25-11-6-5-7-12-25/h5-17,20-21H,18-19H2,1-4H3,(H,30,34)
InChIKeyVKQMAIALUOJSPG-UHFFFAOYSA-N
MW558.10 g/mol
LogP4.84
Rot. Bonds11

About 2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide

2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133201328) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID133201328
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C28H32ClN3O5S/c1-20(2)30-28(34)21(3)31(18-22-9-8-10-23(29)17-22)27(33)19-32(38(4,35)36)24-13-15-26(16-14-24)37-25-11-6-5-7-12-25/h5-17,20-21H,18-19H2,1-4H3,(H,30,34)
InChIKeyVKQMAIALUOJSPG-UHFFFAOYSA-N
XLogP4.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.10
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204959
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125065690
(2R)-2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100641635
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100618037
2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132690372
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132615668
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716466
2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132636699
(2S)-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100519259
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045496
2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide
CID 133201395
(2S)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100712767

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 133201328) is 2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is VKQMAIALUOJSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-20(2)30-28(34)21(3)31(18-22-9-8-10-23(29)17-22)27(33)19-32(38(4,35)36)24-13-15-26(16-14-24)37-25-11-6-5-7-12-25/h5-17,20-21H,18-19H2,1-4H3,(H,30,34).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 558.10 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133201328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).