4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide

C17H25F2N3O6S — CID 55693685

IUPAC4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)CNC(=O)c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C17H25F2N3O6S/c1-4-29(25,26)22(2)9-5-8-20-15(23)11-21-16(24)12-6-7-13(28-17(18)19)14(10-12)27-3/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyUQYICXAYQAROEI-UHFFFAOYSA-N
MW437.47 g/mol
LogP0.81
Rot. Bonds12

About 4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide

4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide (PubChem CID 55693685) has the molecular formula C17H25F2N3O6S and a molecular weight of 437.47 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide
PubChem CID55693685
Molecular FormulaC17H25F2N3O6S
Molecular Weight437.47 g/mol
Exact Mass437.14
IUPAC Name4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)CNC(=O)c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C17H25F2N3O6S/c1-4-29(25,26)22(2)9-5-8-20-15(23)11-21-16(24)12-6-7-13(28-17(18)19)14(10-12)27-3/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyUQYICXAYQAROEI-UHFFFAOYSA-N
XLogP0.81
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethoxy)-3-methoxy-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 35515205
4-(difluoromethoxy)-3-methoxy-N-propylbenzamide
CID 78768368
4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
4-(difluoromethoxy)-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 31553535
[2-oxo-2-(propylamino)ethyl] 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetate
CID 7580652
4-(4-acetyl-2-methoxyphenoxy)-N-[3-[ethylsulfonyl(methyl)amino]propyl]butanamide
CID 55749212
N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9217161
N-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 112991429
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 26533075
4-(difluoromethoxy)-N-[2-[[2-(dimethylamino)-4-pyridinyl]methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 55637064
N-[2-(cycloheptylamino)-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9217777
4-(difluoromethoxy)-3-methoxy-N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzamide
CID 9315107

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide (CID 55693685) is 4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide is CCS(=O)(=O)N(C)CCCNC(=O)CNC(=O)c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide?
The InChIKey is UQYICXAYQAROEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O6S/c1-4-29(25,26)22(2)9-5-8-20-15(23)11-21-16(24)12-6-7-13(28-17(18)19)14(10-12)27-3/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of 4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide?
4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide has a molecular weight of 437.47 g/mol, XLogP of 0.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-[3-[ethylsulfonyl(methyl)amino]propylamino]-2-oxoethyl]-3-methoxybenzamide is sourced from PubChem (CID 55693685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).