2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C36H41N3O5S — CID 132755045

IUPAC2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)C(C)C(=O)NCC(C)C)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C36H41N3O5S/c1-26(2)23-37-36(41)29(5)38(24-30-12-10-9-11-28(30)4)35(40)25-39(45(42,43)34-21-15-27(3)16-22-34)31-17-19-33(20-18-31)44-32-13-7-6-8-14-32/h6-22,26,29H,23-25H2,1-5H3,(H,37,41)
InChIKeyDNGCJLYFVYAVOS-UHFFFAOYSA-N
MW627.81 g/mol
LogP6.48
Rot. Bonds13

About 2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132755045) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132755045
Molecular FormulaC36H41N3O5S
Molecular Weight627.81 g/mol
Exact Mass627.28
IUPAC Name2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)C(C)C(=O)NCC(C)C)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C36H41N3O5S/c1-26(2)23-37-36(41)29(5)38(24-30-12-10-9-11-28(30)4)35(40)25-39(45(42,43)34-21-15-27(3)16-22-34)31-17-19-33(20-18-31)44-32-13-7-6-8-14-32/h6-22,26,29H,23-25H2,1-5H3,(H,37,41)
InChIKeyDNGCJLYFVYAVOS-UHFFFAOYSA-N
XLogP6.48
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125080363
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739320
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082191
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132752759
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132741508
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125080425
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132756847
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125071889
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132741536
2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132735956
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 132636207
2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132696548

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 132755045) is 2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)C(C)C(=O)NCC(C)C)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is DNGCJLYFVYAVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-26(2)23-37-36(41)29(5)38(24-30-12-10-9-11-28(30)4)35(40)25-39(45(42,43)34-21-15-27(3)16-22-34)31-17-19-33(20-18-31)44-32-13-7-6-8-14-32/h6-22,26,29H,23-25H2,1-5H3,(H,37,41).
What are the key properties of 2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 627.81 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132755045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).