2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C33H33Cl2N3O4S — CID 132642093

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H33Cl2N3O4S/c1-3-26-14-10-11-17-30(26)38(43(41,42)27-15-8-5-9-16-27)23-32(39)37(22-25-18-19-28(34)29(35)20-25)31(33(40)36-2)21-24-12-6-4-7-13-24/h4-20,31H,3,21-23H2,1-2H3,(H,36,40)
InChIKeyYMKRNDGRAVMVEE-UHFFFAOYSA-N
MW638.62 g/mol
LogP6.14
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132642093) has the molecular formula C33H33Cl2N3O4S and a molecular weight of 638.62 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132642093
Molecular FormulaC33H33Cl2N3O4S
Molecular Weight638.62 g/mol
Exact Mass637.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H33Cl2N3O4S/c1-3-26-14-10-11-17-30(26)38(43(41,42)27-15-8-5-9-16-27)23-32(39)37(22-25-18-19-28(34)29(35)20-25)31(33(40)36-2)21-24-12-6-4-7-13-24/h4-20,31H,3,21-23H2,1-2H3,(H,36,40)
InChIKeyYMKRNDGRAVMVEE-UHFFFAOYSA-N
XLogP6.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092412
2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132694312
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050707
2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132643825
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132690131
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053935
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 132637449
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100690167
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100690568
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638873
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639908
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082099

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132642093) is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is YMKRNDGRAVMVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O4S/c1-3-26-14-10-11-17-30(26)38(43(41,42)27-15-8-5-9-16-27)23-32(39)37(22-25-18-19-28(34)29(35)20-25)31(33(40)36-2)21-24-12-6-4-7-13-24/h4-20,31H,3,21-23H2,1-2H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 638.62 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132642093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).