2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide

C25H35N3O4S — CID 132943686

IUPAC2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-5-23(25(30)26-6-2)27(19-21-11-8-7-9-12-21)24(29)13-10-18-28(33(4,31)32)22-16-14-20(3)15-17-22/h7-9,11-12,14-17,23H,5-6,10,13,18-19H2,1-4H3,(H,26,30)
InChIKeyJFNSDYDOKOBVSY-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.48
Rot. Bonds12

About 2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide

2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide (PubChem CID 132943686) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide
PubChem CID132943686
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-5-23(25(30)26-6-2)27(19-21-11-8-7-9-12-21)24(29)13-10-18-28(33(4,31)32)22-16-14-20(3)15-17-22/h7-9,11-12,14-17,23H,5-6,10,13,18-19H2,1-4H3,(H,26,30)
InChIKeyJFNSDYDOKOBVSY-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132681162
N-ethyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132680548
2-[(4-methylphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132678050
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563042
2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132678705
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258267
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132681239
(2R)-2-[(4-fluorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100582573
N-benzyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 132626871
2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680779
N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132626854
(2S)-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576175

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide (CID 132943686) is 2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide?
The InChIKey is JFNSDYDOKOBVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-5-23(25(30)26-6-2)27(19-21-11-8-7-9-12-21)24(29)13-10-18-28(33(4,31)32)22-16-14-20(3)15-17-22/h7-9,11-12,14-17,23H,5-6,10,13,18-19H2,1-4H3,(H,26,30).
What are the key properties of 2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide?
2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide has a molecular weight of 473.64 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132943686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).