2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

C28H33N3O4S — CID 132681009

IUPAC2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCCc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H33N3O4S/c1-4-23-15-17-25(18-16-23)31(36(34,35)26-13-9-6-10-14-26)21-27(32)30(22(2)28(33)29-3)20-19-24-11-7-5-8-12-24/h5-18,22H,4,19-21H2,1-3H3,(H,29,33)
InChIKeyHXZSXNRETNGNSO-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.65
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (PubChem CID 132681009) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
PubChem CID132681009
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCCc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H33N3O4S/c1-4-23-15-17-25(18-16-23)31(36(34,35)26-13-9-6-10-14-26)21-27(32)30(22(2)28(33)29-3)20-19-24-11-7-5-8-12-24/h5-18,22H,4,19-21H2,1-3H3,(H,29,33)
InChIKeyHXZSXNRETNGNSO-UHFFFAOYSA-N
XLogP3.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 125065966
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681407
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683820
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132685721
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132684250
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 125066742
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 125066453
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100613964
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683607
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100721897
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132687883
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530437

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (CID 132681009) is 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is CCc1ccc(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The InChIKey is HXZSXNRETNGNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-4-23-15-17-25(18-16-23)31(36(34,35)26-13-9-6-10-14-26)21-27(32)30(22(2)28(33)29-3)20-19-24-11-7-5-8-12-24/h5-18,22H,4,19-21H2,1-3H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide has a molecular weight of 507.66 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is sourced from PubChem (CID 132681009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).