N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide

C15H23NO4S — CID 3236112

IUPACN-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
SMILESCOCCCNC(=O)CCS(=O)(=O)Cc1ccc(C)cc1
InChIInChI=1S/C15H23NO4S/c1-13-4-6-14(7-5-13)12-21(18,19)11-8-15(17)16-9-3-10-20-2/h4-7H,3,8-12H2,1-2H3,(H,16,17)
InChIKeyDSGUBWZHYVLOSP-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.45
Rot. Bonds9

About N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide

N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide (PubChem CID 3236112) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
PubChem CID3236112
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
SMILESCOCCCNC(=O)CCS(=O)(=O)Cc1ccc(C)cc1
InChIInChI=1S/C15H23NO4S/c1-13-4-6-14(7-5-13)12-21(18,19)11-8-15(17)16-9-3-10-20-2/h4-7H,3,8-12H2,1-2H3,(H,16,17)
InChIKeyDSGUBWZHYVLOSP-UHFFFAOYSA-N
XLogP1.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylsulfonyl)-N-(2-phenylethyl)propanamide
CID 2228178
(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 5344310
3-[(2-fluorobenzyl)thio]-N-(2-methoxyethyl)propanamide
CID 3236068
3-[(4-methylbenzyl)sulfonyl]-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 3237021
3-[(4-methylbenzyl)sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 3239891
N-(2-cyclohex-1-en-1-ylethyl)-3-[(4-methylbenzyl)sulfonyl]propanamide
CID 4119952
3-[(4-methylbenzyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 4119951
N-(3-isopropoxypropyl)-3-[(4-methylbenzyl)sulfonyl]propanamide
CID 3240374
N-(3-ethoxypropyl)-3-[(4-methylbenzyl)sulfonyl]propanamide
CID 3242296
3-[(4-methylbenzyl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 3245867
N-[(4-methylphenyl)methyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 3644529
N-cyclopropyl-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 4524421

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide?
The IUPAC name of N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide (CID 3236112) is N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide is COCCCNC(=O)CCS(=O)(=O)Cc1ccc(C)cc1.
What is the InChIKey of N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide?
The InChIKey is DSGUBWZHYVLOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-13-4-6-14(7-5-13)12-21(18,19)11-8-15(17)16-9-3-10-20-2/h4-7H,3,8-12H2,1-2H3,(H,16,17).
What are the key properties of N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide?
N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide has a molecular weight of 313.42 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 3236112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).