4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C26H37N3O5S — CID 132680522

IUPAC4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H37N3O5S/c1-19(2)27-26(31)21(4)28(18-22-11-9-20(3)10-12-22)25(30)8-7-17-29(35(6,32)33)23-13-15-24(34-5)16-14-23/h9-16,19,21H,7-8,17-18H2,1-6H3,(H,27,31)
InChIKeyQHIBINMDDXNGKH-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.49
Rot. Bonds12

About 4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 132680522) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is 4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID132680522
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H37N3O5S/c1-19(2)27-26(31)21(4)28(18-22-11-9-20(3)10-12-22)25(30)8-7-17-29(35(6,32)33)23-13-15-24(34-5)16-14-23/h9-16,19,21H,7-8,17-18H2,1-6H3,(H,27,31)
InChIKeyQHIBINMDDXNGKH-UHFFFAOYSA-N
XLogP3.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125084417
4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100720230
4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125046741
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125045314
N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125048413
N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125055549
2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132734443
N-butan-2-yl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132733977
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734479
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132733923
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132678670
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100622232

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of 4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 132680522) is 4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for 4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for 4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccc(C)cc2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is QHIBINMDDXNGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-19(2)27-26(31)21(4)28(18-22-11-9-20(3)10-12-22)25(30)8-7-17-29(35(6,32)33)23-13-15-24(34-5)16-14-23/h9-16,19,21H,7-8,17-18H2,1-6H3,(H,27,31).
What are the key properties of 4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 503.67 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132680522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).