N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide

C21H26N2O4S — CID 108572101

IUPACN-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C21H26N2O4S/c1-15-4-7-18(8-5-15)19(24)9-11-21(25)22-12-13-23-28(26,27)20-10-6-16(2)14-17(20)3/h4-8,10,14,23H,9,11-13H2,1-3H3,(H,22,25)
InChIKeyTXSDHGGEIYSTEL-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.67
Rot. Bonds9

About N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide

N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 108572101) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID108572101
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C21H26N2O4S/c1-15-4-7-18(8-5-15)19(24)9-11-21(25)22-12-13-23-28(26,27)20-10-6-16(2)14-17(20)3/h4-8,10,14,23H,9,11-13H2,1-3H3,(H,22,25)
InChIKeyTXSDHGGEIYSTEL-UHFFFAOYSA-N
XLogP2.67
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-oxopentanamide
CID 108574932
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 31391784
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(2-hydroxyethyl)propanamide
CID 78783386
3-cyclohexyl-N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]propanamide
CID 108573893
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(2-methylphenoxy)butanamide
CID 108573042
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[4-(4-methylphenoxy)butyl]propanamide
CID 55869727
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-2-thiophen-2-ylacetamide
CID 108573230
2,2-dimethyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]propanamide
CID 108540704
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-2-methylbenzamide
CID 108574771
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-3-hydroxybenzamide
CID 108575024
N-(3-butoxypropyl)-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
CID 55349463
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide (CID 108572101) is N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is TXSDHGGEIYSTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15-4-7-18(8-5-15)19(24)9-11-21(25)22-12-13-23-28(26,27)20-10-6-16(2)14-17(20)3/h4-8,10,14,23H,9,11-13H2,1-3H3,(H,22,25).
What are the key properties of N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 402.52 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 108572101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).