2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide

C21H26N2O4S — CID 3144163

IUPAC2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-16-10-11-20(17(2)13-16)23(28(25,26)19-8-4-3-5-9-19)15-21(24)22-14-18-7-6-12-27-18/h3-5,8-11,13,18H,6-7,12,14-15H2,1-2H3,(H,22,24)
InChIKeyIEAYWVBVIGAGPJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.79
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide

2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3144163) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3144163
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-16-10-11-20(17(2)13-16)23(28(25,26)19-8-4-3-5-9-19)15-21(24)22-14-18-7-6-12-27-18/h3-5,8-11,13,18H,6-7,12,14-15H2,1-2H3,(H,22,24)
InChIKeyIEAYWVBVIGAGPJ-UHFFFAOYSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N~2~-[(4-methylphenyl)sulfonyl]-N~2~-(3-nitrophenyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide
CID 2949463
N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 2989793
N-Phenyl-2-((tetrahydro-furan-2-ylmethyl)-{4-[(tetrahydro-furan-2-ylmethyl)-sulfamoyl]-benzenesulfonyl}-amino)-acetamide
CID 3202224
2-[(4-sec-Butylsulfamoyl-benzenesulfonyl)-(tetrahydro-furan-2-ylmethyl)-amino]-N-phenyl-acetamide
CID 3202225
2-[(2-Benzenesulfonylamino-acetyl)-(4-fluoro-phenyl)-amino]-N-(tetrahydro-furan-2-ylmethyl)-butyramide
CID 3206858
2-(4-Chloro-benzenesulfonylamino)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-N-p-tolyl-acetamide
CID 3207136
N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-propylanilino)propanamide
CID 16305064
2-[5-morpholin-4-ylsulfonyl-2-(oxolan-2-ylmethylamino)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 24982484
2-{[(4-chlorophenyl)sulfonyl]-3,4-dimethylanilino}-N-(tetrahydro-2-furanylmethyl)acetamide
CID 4415869
N-cyclopropyl-2-[2,4-dimethyl(phenylsulfonyl)anilino]acetamide
CID 5017086
2-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[(2S)-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]acetamide
CID 74220915
2-[(4-Fluoro-benzenesulfonyl)-isopropyl-amino]-N-[4-(4-trifluoromethyl-phenyl)-morpholin-2-ylmethyl]-acetamide
CID 76072303

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide (CID 3144163) is 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is IEAYWVBVIGAGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-10-11-20(17(2)13-16)23(28(25,26)19-8-4-3-5-9-19)15-21(24)22-14-18-7-6-12-27-18/h3-5,8-11,13,18H,6-7,12,14-15H2,1-2H3,(H,22,24).
What are the key properties of 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide?
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 402.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3144163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).