N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C25H35N3O4S — CID 132723342

IUPACN-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-5-6-17-26-25(30)21(3)27(18-16-22-13-8-7-9-14-22)24(29)19-28(33(4,31)32)23-15-11-10-12-20(23)2/h7-15,21H,5-6,16-19H2,1-4H3,(H,26,30)
InChIKeyKPPZOBQUHRYOCS-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.14
Rot. Bonds12

About N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132723342) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132723342
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC NameN-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-5-6-17-26-25(30)21(3)27(18-16-22-13-8-7-9-14-22)24(29)19-28(33(4,31)32)23-15-11-10-12-20(23)2/h7-15,21H,5-6,16-19H2,1-4H3,(H,26,30)
InChIKeyKPPZOBQUHRYOCS-UHFFFAOYSA-N
XLogP3.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.14
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

(2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125047159
(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532027
(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630196
(2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532625
N-butyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132741633
N-ethyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132676236
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132944007
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132725781
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132986761
N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide
CID 132732939
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132726361
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100534372

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132723342) is N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is KPPZOBQUHRYOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-5-6-17-26-25(30)21(3)27(18-16-22-13-8-7-9-14-22)24(29)19-28(33(4,31)32)23-15-11-10-12-20(23)2/h7-15,21H,5-6,16-19H2,1-4H3,(H,26,30).
What are the key properties of N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 473.64 g/mol, XLogP of 3.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132723342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).