2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide

C28H31Cl2N3O5S — CID 132694396

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C28H31Cl2N3O5S/c1-4-31-28(35)20(2)32(17-22-10-11-23(29)16-26(22)30)27(34)18-33(39(3,36)37)24-12-14-25(15-13-24)38-19-21-8-6-5-7-9-21/h5-16,20H,4,17-19H2,1-3H3,(H,31,35)
InChIKeyYTKZQCKHHGWZAW-UHFFFAOYSA-N
MW592.55 g/mol
LogP4.89
Rot. Bonds12

About 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide

2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132694396) has the molecular formula C28H31Cl2N3O5S and a molecular weight of 592.55 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
PubChem CID132694396
Molecular FormulaC28H31Cl2N3O5S
Molecular Weight592.55 g/mol
Exact Mass591.14
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C28H31Cl2N3O5S/c1-4-31-28(35)20(2)32(17-22-10-11-23(29)16-26(22)30)27(34)18-33(39(3,36)37)24-12-14-25(15-13-24)38-19-21-8-6-5-7-9-21/h5-16,20H,4,17-19H2,1-3H3,(H,31,35)
InChIKeyYTKZQCKHHGWZAW-UHFFFAOYSA-N
XLogP4.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 100579946
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 132753847
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132683466
2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132679950
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132740635
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132688683
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133253657
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125087542
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716466
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100507162
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132685644
2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132695821

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide (CID 132694396) is 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide?
The InChIKey is YTKZQCKHHGWZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O5S/c1-4-31-28(35)20(2)32(17-22-10-11-23(29)16-26(22)30)27(34)18-33(39(3,36)37)24-12-14-25(15-13-24)38-19-21-8-6-5-7-9-21/h5-16,20H,4,17-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide has a molecular weight of 592.55 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132694396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).