N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

C26H37N3O4S — CID 132678031

IUPACN-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-6-24(26(31)27-7-2)28(19-22-13-8-11-20(3)17-22)25(30)15-10-16-29(34(5,32)33)23-14-9-12-21(4)18-23/h8-9,11-14,17-18,24H,6-7,10,15-16,19H2,1-5H3,(H,27,31)
InChIKeyOBNYVIMWSVCOCI-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.79
Rot. Bonds12

About N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132678031) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132678031
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC NameN-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-6-24(26(31)27-7-2)28(19-22-13-8-11-20(3)17-22)25(30)15-10-16-29(34(5,32)33)23-14-9-12-21(4)18-23/h8-9,11-14,17-18,24H,6-7,10,15-16,19H2,1-5H3,(H,27,31)
InChIKeyOBNYVIMWSVCOCI-UHFFFAOYSA-N
XLogP3.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132729679
N-ethyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132675961
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682372
N-ethyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132682864
N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132743745
2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132678372
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132943722
N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132636474
2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide
CID 132943686
(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636589
(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548909
N-tert-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132735204

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (CID 132678031) is N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is CCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is OBNYVIMWSVCOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-6-24(26(31)27-7-2)28(19-22-13-8-11-20(3)17-22)25(30)15-10-16-29(34(5,32)33)23-14-9-12-21(4)18-23/h8-9,11-14,17-18,24H,6-7,10,15-16,19H2,1-5H3,(H,27,31).
What are the key properties of N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 487.67 g/mol, XLogP of 3.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132678031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).