2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide

C28H30Cl3N3O4S — CID 132752391

IUPAC2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl3N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-14-15-22(29)17-25(21)31)27(35)19-34(26-13-9-8-12-24(26)30)39(37,38)23-10-6-5-7-11-23/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36)
InChIKeyGDLGFNZQUYPDEP-UHFFFAOYSA-N
MW610.99 g/mol
LogP6.18
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132752391) has the molecular formula C28H30Cl3N3O4S and a molecular weight of 610.99 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID132752391
Molecular FormulaC28H30Cl3N3O4S
Molecular Weight610.99 g/mol
Exact Mass609.10
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl3N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-14-15-22(29)17-25(21)31)27(35)19-34(26-13-9-8-12-24(26)30)39(37,38)23-10-6-5-7-11-23/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36)
InChIKeyGDLGFNZQUYPDEP-UHFFFAOYSA-N
XLogP6.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.99
LogP ≤ 56.18
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)-2,3-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697603
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132748392
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132758992
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100576954
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132739934
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132689986
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132753660
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132696766
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132694994
N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132758164
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132754759
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697414

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide (CID 132752391) is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is GDLGFNZQUYPDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-14-15-22(29)17-25(21)31)27(35)19-34(26-13-9-8-12-24(26)30)39(37,38)23-10-6-5-7-11-23/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 610.99 g/mol, XLogP of 6.18, 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-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132752391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).