2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C32H42N4O5S — CID 133151117

IUPAC2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)C(Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C32H42N4O5S/c1-23(2)33-32(38)30(20-26-12-9-8-10-13-26)35(21-27-14-11-15-28(19-27)41-7)31(37)22-36(42(39,40)34(5)6)29-18-24(3)16-17-25(29)4/h8-19,23,30H,20-22H2,1-7H3,(H,33,38)
InChIKeyYJYOEXBGCHWQJO-UHFFFAOYSA-N
MW594.78 g/mol
LogP4.09
Rot. Bonds13

About 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133151117) has the molecular formula C32H42N4O5S and a molecular weight of 594.78 g/mol. Its IUPAC name is 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133151117
Molecular FormulaC32H42N4O5S
Molecular Weight594.78 g/mol
Exact Mass594.29
IUPAC Name2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)C(Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C32H42N4O5S/c1-23(2)33-32(38)30(20-26-12-9-8-10-13-26)35(21-27-14-11-15-28(19-27)41-7)31(37)22-36(42(39,40)34(5)6)29-18-24(3)16-17-25(29)4/h8-19,23,30H,20-22H2,1-7H3,(H,33,38)
InChIKeyYJYOEXBGCHWQJO-UHFFFAOYSA-N
XLogP4.09
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.78
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212833
(2R)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069036
(2S)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100547008
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100546531
(2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076185
(2R)-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125110869
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549106
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066142
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132682766
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132685003
(2R)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064921
(2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100680360

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133151117) is 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)C(Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is YJYOEXBGCHWQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5S/c1-23(2)33-32(38)30(20-26-12-9-8-10-13-26)35(21-27-14-11-15-28(19-27)41-7)31(37)22-36(42(39,40)34(5)6)29-18-24(3)16-17-25(29)4/h8-19,23,30H,20-22H2,1-7H3,(H,33,38).
What are the key properties of 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 594.78 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133151117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).