2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide

C24H31Cl2N3O5S — CID 132687199

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O5S/c1-5-13-27-24(31)17(3)28(15-18-7-12-21(25)22(26)14-18)23(30)16-29(35(4,32)33)19-8-10-20(11-9-19)34-6-2/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,27,31)
InChIKeySDDQLKCDLNEVIV-UHFFFAOYSA-N
MW544.50 g/mol
LogP4.10
Rot. Bonds12

About 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132687199) has the molecular formula C24H31Cl2N3O5S and a molecular weight of 544.50 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132687199
Molecular FormulaC24H31Cl2N3O5S
Molecular Weight544.50 g/mol
Exact Mass543.14
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O5S/c1-5-13-27-24(31)17(3)28(15-18-7-12-21(25)22(26)14-18)23(30)16-29(35(4,32)33)19-8-10-20(11-9-19)34-6-2/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,27,31)
InChIKeySDDQLKCDLNEVIV-UHFFFAOYSA-N
XLogP4.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505644
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132687198
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100507162
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
CID 100505479
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505363
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132737180
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132689179
(2R)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100507594
2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132695976
(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100505757
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100512334
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100507062

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 132687199) is 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is SDDQLKCDLNEVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O5S/c1-5-13-27-24(31)17(3)28(15-18-7-12-21(25)22(26)14-18)23(30)16-29(35(4,32)33)19-8-10-20(11-9-19)34-6-2/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,27,31).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 544.50 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132687199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).