2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide

C26H37N3O4S — CID 132986864

IUPAC2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-5-8-18-27-26(31)24(7-3)28(19-22-12-10-9-11-13-22)25(30)20-29(34(4,32)33)23-16-14-21(6-2)15-17-23/h9-17,24H,5-8,18-20H2,1-4H3,(H,27,31)
InChIKeyAAXFBYTVRREHKC-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.74
Rot. Bonds13

About 2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide

2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide (PubChem CID 132986864) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
PubChem CID132986864
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-5-8-18-27-26(31)24(7-3)28(19-22-12-10-9-11-13-22)25(30)20-29(34(4,32)33)23-16-14-21(6-2)15-17-23/h9-17,24H,5-8,18-20H2,1-4H3,(H,27,31)
InChIKeyAAXFBYTVRREHKC-UHFFFAOYSA-N
XLogP3.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132725867
N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132725864
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132986556
(2R)-N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100657656
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125053800
(2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646467
2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986861
(2S)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560351
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581166
N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide
CID 132746402
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538820
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539770

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide (CID 132986864) is 2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide?
The InChIKey is AAXFBYTVRREHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-5-8-18-27-26(31)24(7-3)28(19-22-12-10-9-11-13-22)25(30)20-29(34(4,32)33)23-16-14-21(6-2)15-17-23/h9-17,24H,5-8,18-20H2,1-4H3,(H,27,31).
What are the key properties of 2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide?
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide has a molecular weight of 487.67 g/mol, XLogP of 3.74, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132986864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).