2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C37H43N3O4S — CID 133233252

IUPAC2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C37H43N3O4S/c1-27(2)24-38-37(42)35(23-31-11-7-6-8-12-31)39(25-32-18-14-28(3)15-19-32)36(41)26-40(33-13-9-10-30(5)22-33)45(43,44)34-20-16-29(4)17-21-34/h6-22,27,35H,23-26H2,1-5H3,(H,38,42)
InChIKeyJBMLKNUNVAIHIT-UHFFFAOYSA-N
MW625.84 g/mol
LogP6.22
Rot. Bonds13

About 2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133233252) has the molecular formula C37H43N3O4S and a molecular weight of 625.84 g/mol. Its IUPAC name is 2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133233252
Molecular FormulaC37H43N3O4S
Molecular Weight625.84 g/mol
Exact Mass625.30
IUPAC Name2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C37H43N3O4S/c1-27(2)24-38-37(42)35(23-31-11-7-6-8-12-31)39(25-32-18-14-28(3)15-19-32)36(41)26-40(33-13-9-10-30(5)22-33)45(43,44)34-20-16-29(4)17-21-34/h6-22,27,35H,23-26H2,1-5H3,(H,38,42)
InChIKeyJBMLKNUNVAIHIT-UHFFFAOYSA-N
XLogP6.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.84
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233390
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233262
(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125078714
2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171603
(2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100743007
(2S)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746537
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233210
2-[benzyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635164
2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211974
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125077883
(2R)-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125112988
(2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085875

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133233252) is 2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1.
What is the InChIKey of 2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is JBMLKNUNVAIHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O4S/c1-27(2)24-38-37(42)35(23-31-11-7-6-8-12-31)39(25-32-18-14-28(3)15-19-32)36(41)26-40(33-13-9-10-30(5)22-33)45(43,44)34-20-16-29(4)17-21-34/h6-22,27,35H,23-26H2,1-5H3,(H,38,42).
What are the key properties of 2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 625.84 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133233252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).