3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide

C17H27NO4S — CID 3240374

IUPAC3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C17H27NO4S/c1-14(2)22-11-4-10-18-17(19)9-12-23(20,21)13-16-7-5-15(3)6-8-16/h5-8,14H,4,9-13H2,1-3H3,(H,18,19)
InChIKeyMSLMVQKVLGDAEO-UHFFFAOYSA-N
MW341.47 g/mol
LogP2.23
Rot. Bonds10

About 3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide

3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 3240374) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide
PubChem CID3240374
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C17H27NO4S/c1-14(2)22-11-4-10-18-17(19)9-12-23(20,21)13-16-7-5-15(3)6-8-16/h5-8,14H,4,9-13H2,1-3H3,(H,18,19)
InChIKeyMSLMVQKVLGDAEO-UHFFFAOYSA-N
XLogP2.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide?
The IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide (CID 3240374) is 3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide is Cc1ccc(CS(=O)(=O)CCC(=O)NCCCOC(C)C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide?
The InChIKey is MSLMVQKVLGDAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-14(2)22-11-4-10-18-17(19)9-12-23(20,21)13-16-7-5-15(3)6-8-16/h5-8,14H,4,9-13H2,1-3H3,(H,18,19).
What are the key properties of 3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide?
3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 341.47 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 3240374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).