N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

C25H35N3O4S — CID 132943716

IUPACN-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-6-26-25(30)21(4)27(18-22-14-9-7-12-19(22)2)24(29)16-11-17-28(33(5,31)32)23-15-10-8-13-20(23)3/h7-10,12-15,21H,6,11,16-18H2,1-5H3,(H,26,30)
InChIKeyLTAQJBNDUFCRGE-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.40
Rot. Bonds11

About N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 132943716) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
PubChem CID132943716
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC NameN-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-6-26-25(30)21(4)27(18-22-14-9-7-12-19(22)2)24(29)16-11-17-28(33(5,31)32)23-15-10-8-13-20(23)3/h7-10,12-15,21H,6,11,16-18H2,1-5H3,(H,26,30)
InChIKeyLTAQJBNDUFCRGE-UHFFFAOYSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132944400
N-ethyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132678026
4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125055152
N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132684558
N-[(4-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132679198
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132680118
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100531283
N-ethyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132675952
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132731639
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078084
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132731633
4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681254

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (CID 132943716) is N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is CCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is LTAQJBNDUFCRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-6-26-25(30)21(4)27(18-22-14-9-7-12-19(22)2)24(29)16-11-17-28(33(5,31)32)23-15-10-8-13-20(23)3/h7-10,12-15,21H,6,11,16-18H2,1-5H3,(H,26,30).
What are the key properties of N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 473.64 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132943716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).