2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C33H33Cl2N3O4S — CID 132641988

IUPAC2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H33Cl2N3O4S/c1-3-36-33(40)30(21-25-11-6-4-7-12-25)37(22-26-19-17-24(2)18-20-26)31(39)23-38(29-16-10-15-28(34)32(29)35)43(41,42)27-13-8-5-9-14-27/h4-20,30H,3,21-23H2,1-2H3,(H,36,40)
InChIKeyFZUTVIFEAAYOPR-UHFFFAOYSA-N
MW638.62 g/mol
LogP6.27
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132641988) has the molecular formula C33H33Cl2N3O4S and a molecular weight of 638.62 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132641988
Molecular FormulaC33H33Cl2N3O4S
Molecular Weight638.62 g/mol
Exact Mass637.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H33Cl2N3O4S/c1-3-36-33(40)30(21-25-11-6-4-7-12-25)37(22-26-19-17-24(2)18-20-26)31(39)23-38(29-16-10-15-28(34)32(29)35)43(41,42)27-13-8-5-9-14-27/h4-20,30H,3,21-23H2,1-2H3,(H,36,40)
InChIKeyFZUTVIFEAAYOPR-UHFFFAOYSA-N
XLogP6.27
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 ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647196
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132639847
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644377
(2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100663380
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-benzylamino]-N-ethylbutanamide
CID 132690154
N-butan-2-yl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133228006
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645624
2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226999
2-[(4-bromophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206575
2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647195
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639859
N-cyclopentyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247431

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132641988) is 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is FZUTVIFEAAYOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O4S/c1-3-36-33(40)30(21-25-11-6-4-7-12-25)37(22-26-19-17-24(2)18-20-26)31(39)23-38(29-16-10-15-28(34)32(29)35)43(41,42)27-13-8-5-9-14-27/h4-20,30H,3,21-23H2,1-2H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 638.62 g/mol, XLogP of 6.27, 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)-2,3-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132641988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).