2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide

C28H29Cl4N3O4S — CID 132757076

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29Cl4N3O4S/c1-3-4-14-33-28(37)19(2)34(17-20-10-12-23(30)25(32)15-20)27(36)18-35(26-16-21(29)11-13-24(26)31)40(38,39)22-8-6-5-7-9-22/h5-13,15-16,19H,3-4,14,17-18H2,1-2H3,(H,33,37)
InChIKeyQYYTWPITKGLPMQ-UHFFFAOYSA-N
MW645.44 g/mol
LogP6.83
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132757076) has the molecular formula C28H29Cl4N3O4S and a molecular weight of 645.44 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID132757076
Molecular FormulaC28H29Cl4N3O4S
Molecular Weight645.44 g/mol
Exact Mass643.06
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29Cl4N3O4S/c1-3-4-14-33-28(37)19(2)34(17-20-10-12-23(30)25(32)15-20)27(36)18-35(26-16-21(29)11-13-24(26)31)40(38,39)22-8-6-5-7-9-22/h5-13,15-16,19H,3-4,14,17-18H2,1-2H3,(H,33,37)
InChIKeyQYYTWPITKGLPMQ-UHFFFAOYSA-N
XLogP6.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.44
LogP ≤ 56.83
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)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697633
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133152322
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697618
N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207263
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132632519
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132692226
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132757034
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504033
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132694994
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132690124
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100573693
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504021

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide (CID 132757076) is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is QYYTWPITKGLPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl4N3O4S/c1-3-4-14-33-28(37)19(2)34(17-20-10-12-23(30)25(32)15-20)27(36)18-35(26-16-21(29)11-13-24(26)31)40(38,39)22-8-6-5-7-9-22/h5-13,15-16,19H,3-4,14,17-18H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 645.44 g/mol, XLogP of 6.83, 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)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132757076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).