3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide

C21H26N2O4S — CID 2925081

IUPAC3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)NCC2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-9-11-19(12-10-16)28(25,26)23-20(17-6-3-2-4-7-17)14-21(24)22-15-18-8-5-13-27-18/h2-4,6-7,9-12,18,20,23H,5,8,13-15H2,1H3,(H,22,24)
InChIKeyKRXFKWFWPKBELF-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.70
Rot. Bonds8

About 3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide

3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide (PubChem CID 2925081) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
PubChem CID2925081
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)NCC2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-9-11-19(12-10-16)28(25,26)23-20(17-6-3-2-4-7-17)14-21(24)22-15-18-8-5-13-27-18/h2-4,6-7,9-12,18,20,23H,5,8,13-15H2,1H3,(H,22,24)
InChIKeyKRXFKWFWPKBELF-UHFFFAOYSA-N
XLogP2.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 10347335
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(tetrahydro-furan-2-ylmethyl)-2-(toluene-4-sulfonylamino)-acetamide
CID 3206892
N-((2S)-1-oxo-1-(((tetrahydrofuran-2-yl)methyl)amino)propan-2-yl)-1-tosylpiperidine-4-carboxamide
CID 5389529
3-{4-[(benzylamino)sulfonyl]phenyl}-N-(tetrahydro-2-furanylmethyl)propanamide
CID 2956531
3-[(dimethylamino)sulfonyl]-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2966268
N-(2-methylcyclohexyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 3193337
2-[(2-Benzenesulfonylamino-acetyl)-benzyl-amino]-3-methyl-N-(tetrahydro-furan-2-ylmethyl)-butyramide
CID 3207206
2-[(2-Benzenesulfonylamino-acetyl)-benzyl-amino]-pentanoic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 3207207
N-[(oxolan-2-yl)methyl]-3-(piperidine-1-sulfonyl)benzamide
CID 16300634
1-[(4-methylphenyl)sulfonyl]-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide
CID 2955285
N-[2-(4-sulfamoylphenyl)ethyl]oxolane-2-carboxamide
CID 3155150
N-cyclohexyl-4-((2,6-dimethylmorpholino)sulfonyl)benzamide
CID 4138626

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide (CID 2925081) is 3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(CC(=O)NCC2CCCO2)c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
The InChIKey is KRXFKWFWPKBELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-9-11-19(12-10-16)28(25,26)23-20(17-6-3-2-4-7-17)14-21(24)22-15-18-8-5-13-27-18/h2-4,6-7,9-12,18,20,23H,5,8,13-15H2,1H3,(H,22,24).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide has a molecular weight of 402.52 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 2925081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).