2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

C36H41N3O5S — CID 132755044

IUPAC2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H41N3O5S/c1-5-34(36(41)37-27(2)3)38(25-24-29-12-8-6-9-13-29)35(40)26-39(45(42,43)33-22-16-28(4)17-23-33)30-18-20-32(21-19-30)44-31-14-10-7-11-15-31/h6-23,27,34H,5,24-26H2,1-4H3,(H,37,41)
InChIKeyBYZOUINKZIUHLJ-UHFFFAOYSA-N
MW627.81 g/mol
LogP6.36
Rot. Bonds14

About 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132755044) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
PubChem CID132755044
Molecular FormulaC36H41N3O5S
Molecular Weight627.81 g/mol
Exact Mass627.28
IUPAC Name2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H41N3O5S/c1-5-34(36(41)37-27(2)3)38(25-24-29-12-8-6-9-13-29)35(40)26-39(45(42,43)33-22-16-28(4)17-23-33)30-18-20-32(21-19-30)44-31-14-10-7-11-15-31/h6-23,27,34H,5,24-26H2,1-4H3,(H,37,41)
InChIKeyBYZOUINKZIUHLJ-UHFFFAOYSA-N
XLogP6.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132745436
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132734872
N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132695209
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132755056
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723424
(2R)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100728683
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 125091390
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 100685138
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690560
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 125091388
N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132636665

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (CID 132755044) is 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is BYZOUINKZIUHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-5-34(36(41)37-27(2)3)38(25-24-29-12-8-6-9-13-29)35(40)26-39(45(42,43)33-22-16-28(4)17-23-33)30-18-20-32(21-19-30)44-31-14-10-7-11-15-31/h6-23,27,34H,5,24-26H2,1-4H3,(H,37,41).
What are the key properties of 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 627.81 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132755044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).