(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C33H32Cl3N3O5S — CID 125051282

IUPAC(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H32Cl3N3O5S/c1-3-44-31-15-8-7-14-29(31)39(45(42,43)25-18-16-24(34)17-19-25)22-32(40)38(21-26-27(35)12-9-13-28(26)36)30(33(41)37-2)20-23-10-5-4-6-11-23/h4-19,30H,3,20-22H2,1-2H3,(H,37,41)/t30-/m1/s1
InChIKeyJOZCKUUODVTJQB-SSEXGKCCSA-N
MW689.06 g/mol
LogP6.63
Rot. Bonds13

About (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 125051282) has the molecular formula C33H32Cl3N3O5S and a molecular weight of 689.06 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID125051282
Molecular FormulaC33H32Cl3N3O5S
Molecular Weight689.06 g/mol
Exact Mass687.11
IUPAC Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H32Cl3N3O5S/c1-3-44-31-15-8-7-14-29(31)39(45(42,43)25-18-16-24(34)17-19-25)22-32(40)38(21-26-27(35)12-9-13-28(26)36)30(33(41)37-2)20-23-10-5-4-6-11-23/h4-19,30H,3,20-22H2,1-2H3,(H,37,41)/t30-/m1/s1
InChIKeyJOZCKUUODVTJQB-SSEXGKCCSA-N
XLogP6.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.06
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125050761
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133194046
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100704801
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125053938
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125106433
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125054451
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132698419
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100600516
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methylbutanamide
CID 132694556
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133194065
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645280
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 125051282) is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is JOZCKUUODVTJQB-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H32Cl3N3O5S/c1-3-44-31-15-8-7-14-29(31)39(45(42,43)25-18-16-24(34)17-19-25)22-32(40)38(21-26-27(35)12-9-13-28(26)36)30(33(41)37-2)20-23-10-5-4-6-11-23/h4-19,30H,3,20-22H2,1-2H3,(H,37,41)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 689.06 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 125051282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).