2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C35H37Cl2N3O4S — CID 133152993

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H37Cl2N3O4S/c1-3-4-21-38-35(42)33(22-27-14-7-5-8-15-27)39(24-28-16-12-11-13-26(28)2)34(41)25-40(32-23-29(36)19-20-31(32)37)45(43,44)30-17-9-6-10-18-30/h5-20,23,33H,3-4,21-22,24-25H2,1-2H3,(H,38,42)
InChIKeyMKSOJLNEFDJVSX-UHFFFAOYSA-N
MW666.67 g/mol
LogP7.05
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133152993) has the molecular formula C35H37Cl2N3O4S and a molecular weight of 666.67 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID133152993
Molecular FormulaC35H37Cl2N3O4S
Molecular Weight666.67 g/mol
Exact Mass665.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H37Cl2N3O4S/c1-3-4-21-38-35(42)33(22-27-14-7-5-8-15-27)39(24-28-16-12-11-13-26(28)2)34(41)25-40(32-23-29(36)19-20-31(32)37)45(43,44)30-17-9-6-10-18-30/h5-20,23,33H,3-4,21-22,24-25H2,1-2H3,(H,38,42)
InChIKeyMKSOJLNEFDJVSX-UHFFFAOYSA-N
XLogP7.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133152789
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100586156
N-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133152835
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100627543
N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132753625
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147005
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100586687
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641016
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
CID 133152447
N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207263
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100699174
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133152784

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 133152993) is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is MKSOJLNEFDJVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O4S/c1-3-4-21-38-35(42)33(22-27-14-7-5-8-15-27)39(24-28-16-12-11-13-26(28)2)34(41)25-40(32-23-29(36)19-20-31(32)37)45(43,44)30-17-9-6-10-18-30/h5-20,23,33H,3-4,21-22,24-25H2,1-2H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 666.67 g/mol, XLogP of 7.05, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133152993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).