2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide

C32H41N3O4S — CID 132741515

IUPAC2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NCC(C)C)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C32H41N3O4S/c1-23(2)21-33-32(37)27(6)34(17-16-28-10-8-7-9-11-28)31(36)22-35(29-19-25(4)18-26(5)20-29)40(38,39)30-14-12-24(3)13-15-30/h7-15,18-20,23,27H,16-17,21-22H2,1-6H3,(H,33,37)
InChIKeyPTIPOMBLOXBITE-UHFFFAOYSA-N
MW563.76 g/mol
LogP5.04
Rot. Bonds12

About 2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide

2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide (PubChem CID 132741515) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
PubChem CID132741515
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NCC(C)C)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C32H41N3O4S/c1-23(2)21-33-32(37)27(6)34(17-16-28-10-8-7-9-11-28)31(36)22-35(29-19-25(4)18-26(5)20-29)40(38,39)30-14-12-24(3)13-15-30/h7-15,18-20,23,27H,16-17,21-22H2,1-6H3,(H,33,37)
InChIKeyPTIPOMBLOXBITE-UHFFFAOYSA-N
XLogP5.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132734950
(2R)-2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125066574
2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132685359
2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132741475
(2R)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125068065
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132685369
N-ethyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132683219
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132745435
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132748186
2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132685493
(2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722222
(2R)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125050071

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide (CID 132741515) is 2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NCC(C)C)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The InChIKey is PTIPOMBLOXBITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-23(2)21-33-32(37)27(6)34(17-16-28-10-8-7-9-11-28)31(36)22-35(29-19-25(4)18-26(5)20-29)40(38,39)30-14-12-24(3)13-15-30/h7-15,18-20,23,27H,16-17,21-22H2,1-6H3,(H,33,37).
What are the key properties of 2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide has a molecular weight of 563.76 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132741515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).