2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide

C25H35N3O5S — CID 132986761

IUPAC2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-5-7-17-26-25(30)20(3)27(18-21-13-9-8-10-14-21)24(29)19-28(34(4,31)32)22-15-11-12-16-23(22)33-6-2/h8-16,20H,5-7,17-19H2,1-4H3,(H,26,30)
InChIKeyRRMWNAXIAJSMIU-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.18
Rot. Bonds13

About 2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide

2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 132986761) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
PubChem CID132986761
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-5-7-17-26-25(30)20(3)27(18-21-13-9-8-10-14-21)24(29)19-28(34(4,31)32)22-15-11-12-16-23(22)33-6-2/h8-16,20H,5-7,17-19H2,1-4H3,(H,26,30)
InChIKeyRRMWNAXIAJSMIU-UHFFFAOYSA-N
XLogP3.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151578
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132678308
N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132727033
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132715625
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132743074
N-butyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132730470
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132944007
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125080474
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944069
N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 133152357
2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132681579
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125072188

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 132986761) is 2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The InChIKey is RRMWNAXIAJSMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-5-7-17-26-25(30)20(3)27(18-21-13-9-8-10-14-21)24(29)19-28(34(4,31)32)22-15-11-12-16-23(22)33-6-2/h8-16,20H,5-7,17-19H2,1-4H3,(H,26,30).
What are the key properties of 2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 489.64 g/mol, XLogP of 3.18, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132986761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).