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

C36H39Cl2N3O5S — CID 100681721

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39Cl2N3O5S/c1-3-5-22-39-36(43)34(23-27-12-8-6-9-13-27)40(25-28-16-17-29(37)24-33(28)38)35(42)26-41(30-18-20-31(21-19-30)46-4-2)47(44,45)32-14-10-7-11-15-32/h6-21,24,34H,3-5,22-23,25-26H2,1-2H3,(H,39,43)/t34-/m0/s1
InChIKeySGRQCWLGUKECEF-UMSFTDKQSA-N
MW696.70 g/mol
LogP7.14
Rot. Bonds16

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

(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100681721) has the molecular formula C36H39Cl2N3O5S and a molecular weight of 696.70 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100681721
Molecular FormulaC36H39Cl2N3O5S
Molecular Weight696.70 g/mol
Exact Mass695.20
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39Cl2N3O5S/c1-3-5-22-39-36(43)34(23-27-12-8-6-9-13-27)40(25-28-16-17-29(37)24-33(28)38)35(42)26-41(30-18-20-31(21-19-30)46-4-2)47(44,45)32-14-10-7-11-15-32/h6-21,24,34H,3-5,22-23,25-26H2,1-2H3,(H,39,43)/t34-/m0/s1
InChIKeySGRQCWLGUKECEF-UMSFTDKQSA-N
XLogP7.14
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.70
LogP ≤ 57.14
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

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132646205
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
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133206917
(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)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100618494
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100682337
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050216
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100623217
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100685581
(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100682249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100681721) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is SGRQCWLGUKECEF-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H39Cl2N3O5S/c1-3-5-22-39-36(43)34(23-27-12-8-6-9-13-27)40(25-28-16-17-29(37)24-33(28)38)35(42)26-41(30-18-20-31(21-19-30)46-4-2)47(44,45)32-14-10-7-11-15-32/h6-21,24,34H,3-5,22-23,25-26H2,1-2H3,(H,39,43)/t34-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 696.70 g/mol, XLogP of 7.14, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100681721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).