N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C37H42ClN3O6S — CID 133153554

IUPACN-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NC(C)CC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C37H42ClN3O6S/c1-5-27(3)39-37(43)34(24-28-13-8-7-9-14-28)40(25-29-15-12-16-31(23-29)46-4)36(42)26-41(33-17-10-11-18-35(33)47-6-2)48(44,45)32-21-19-30(38)20-22-32/h7-23,27,34H,5-6,24-26H2,1-4H3,(H,39,43)
InChIKeyNYTKXLBMZOGLMX-UHFFFAOYSA-N
MW692.28 g/mol
LogP6.50
Rot. Bonds16

About N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133153554) has the molecular formula C37H42ClN3O6S and a molecular weight of 692.28 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133153554
Molecular FormulaC37H42ClN3O6S
Molecular Weight692.28 g/mol
Exact Mass691.25
IUPAC NameN-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NC(C)CC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C37H42ClN3O6S/c1-5-27(3)39-37(43)34(24-28-13-8-7-9-14-28)40(25-29-15-12-16-31(23-29)46-4)36(42)26-41(33-17-10-11-18-35(33)47-6-2)48(44,45)32-21-19-30(38)20-22-32/h7-23,27,34H,5-6,24-26H2,1-4H3,(H,39,43)
InChIKeyNYTKXLBMZOGLMX-UHFFFAOYSA-N
XLogP6.50
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.28
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644781
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125095291
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125095290
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125111502
N-butan-2-yl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153543
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153545
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125099745
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125096961
N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153550
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125094866
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 125066456
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125109208

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133153554) is N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)C(Cc1ccccc1)C(=O)NC(C)CC)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is NYTKXLBMZOGLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O6S/c1-5-27(3)39-37(43)34(24-28-13-8-7-9-14-28)40(25-29-15-12-16-31(23-29)46-4)36(42)26-41(33-17-10-11-18-35(33)47-6-2)48(44,45)32-21-19-30(38)20-22-32/h7-23,27,34H,5-6,24-26H2,1-4H3,(H,39,43).
What are the key properties of N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 692.28 g/mol, XLogP of 6.50, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).