3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide

C16H19NO3S2 — CID 3241727

IUPAC3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C16H19NO3S2/c1-13-4-6-14(7-5-13)12-22(19,20)10-8-16(18)17-11-15-3-2-9-21-15/h2-7,9H,8,10-12H2,1H3,(H,17,18)
InChIKeyHXUXVDLSRWEPLV-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.68
Rot. Bonds7

About 3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide

3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 3241727) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID3241727
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C16H19NO3S2/c1-13-4-6-14(7-5-13)12-22(19,20)10-8-16(18)17-11-15-3-2-9-21-15/h2-7,9H,8,10-12H2,1H3,(H,17,18)
InChIKeyHXUXVDLSRWEPLV-UHFFFAOYSA-N
XLogP2.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide (CID 3241727) is 3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide is Cc1ccc(CS(=O)(=O)CCC(=O)NCc2cccs2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is HXUXVDLSRWEPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-13-4-6-14(7-5-13)12-22(19,20)10-8-16(18)17-11-15-3-2-9-21-15/h2-7,9H,8,10-12H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 337.47 g/mol, XLogP of 2.68, 7 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-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 3241727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).