2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide

C21H28N2O4S — CID 33172341

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(C)CCCOc2ccccc2)cc1C
InChIInChI=1S/C21H28N2O4S/c1-17-11-12-20(15-18(17)2)28(25,26)23(4)16-21(24)22(3)13-8-14-27-19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3
InChIKeyFEXHAKVTMJIDAC-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.85
Rot. Bonds9

About 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide

2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide (PubChem CID 33172341) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide
PubChem CID33172341
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(C)CCCOc2ccccc2)cc1C
InChIInChI=1S/C21H28N2O4S/c1-17-11-12-20(15-18(17)2)28(25,26)23(4)16-21(24)22(3)13-8-14-27-19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3
InChIKeyFEXHAKVTMJIDAC-UHFFFAOYSA-N
XLogP2.85
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 3504330
3,4-dimethyl-N-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]benzamide
CID 38580004
2-[benzenesulfonyl(methyl)amino]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55623064
4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid
CID 119136438
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[3-(2-methylphenoxy)propyl]propanamide
CID 55957065
N-[2-(3-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 27446833
5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 43215455
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
3-chloro-N-methyl-N-(3-phenoxypropyl)propanamide
CID 54874962
3-amino-N-methyl-N-(3-phenoxypropyl)propanamide;hydrochloride
CID 119294025
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-pyridin-2-ylacetamide
CID 25343534
N-cyclohexyl-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 55537250

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide (CID 33172341) is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)CCCOc2ccccc2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide?
The InChIKey is FEXHAKVTMJIDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-17-11-12-20(15-18(17)2)28(25,26)23(4)16-21(24)22(3)13-8-14-27-19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3.
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide?
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide has a molecular weight of 404.53 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide is sourced from PubChem (CID 33172341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).