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

C40H39Cl2N3O5S — CID 133206917

IUPAC2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H39Cl2N3O5S/c1-2-3-25-43-40(47)38(26-30-13-7-4-8-14-30)44(28-31-19-20-32(41)27-37(31)42)39(46)29-45(51(48,49)36-17-11-6-12-18-36)33-21-23-35(24-22-33)50-34-15-9-5-10-16-34/h4-24,27,38H,2-3,25-26,28-29H2,1H3,(H,43,47)
InChIKeyKHEJTGYXWDQLJX-UHFFFAOYSA-N
MW744.74 g/mol
LogP8.54
Rot. Bonds16

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

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133206917) has the molecular formula C40H39Cl2N3O5S and a molecular weight of 744.74 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID133206917
Molecular FormulaC40H39Cl2N3O5S
Molecular Weight744.74 g/mol
Exact Mass743.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H39Cl2N3O5S/c1-2-3-25-43-40(47)38(26-30-13-7-4-8-14-30)44(28-31-19-20-32(41)27-37(31)42)39(46)29-45(51(48,49)36-17-11-6-12-18-36)33-21-23-35(24-22-33)50-34-15-9-5-10-16-34/h4-24,27,38H,2-3,25-26,28-29H2,1H3,(H,43,47)
InChIKeyKHEJTGYXWDQLJX-UHFFFAOYSA-N
XLogP8.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.74
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100681721
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100682337
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132646205
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100685581
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 133206859
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100685554
(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100682249
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133206715
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100682002
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100684442
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255686
(2S)-N-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100684865

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 133206917) is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is KHEJTGYXWDQLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39Cl2N3O5S/c1-2-3-25-43-40(47)38(26-30-13-7-4-8-14-30)44(28-31-19-20-32(41)27-37(31)42)39(46)29-45(51(48,49)36-17-11-6-12-18-36)33-21-23-35(24-22-33)50-34-15-9-5-10-16-34/h4-24,27,38H,2-3,25-26,28-29H2,1H3,(H,43,47).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 744.74 g/mol, XLogP of 8.54, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133206917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).