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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Related Compounds

N-(2-(4-(aminosulfonyl)phenyl)ethyl)-2-(2-thienyl)acetamide
CID 670786
N-[(4-sulfamoylphenyl)methyl]-2-thiophen-2-ylacetamide
CID 694792
3-methyl-N-[(4-methylphenyl)methyl]thiophene-2-carboxamide
CID 841341
2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 2118296
N'-[(2-methylphenyl)methyl]-N-[2-(thiophen-2-yl)-2-(thiophene-2-sulfonyl)ethyl]ethanediamide
CID 16032240
2-[(2,5-dimethylphenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4779994
3-(2,4-dimethylphenyl)-N-(2-thienylmethyl)acrylamide
CID 6085579
N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylacetamide
CID 8013080
N-(thien-2-ylmethyl)-4-{[(thien-2-ylsulfonyl)amino]methyl}cyclohexanecarboxamide
CID 3237775
N-[2-(4-Methylphenyl)ethyl]-1-(thiophene-2-sulfonyl)piperidine-3-carboxamide
CID 4089362
N-[(4-methylphenyl)methyl]-4-[(thiophene-2-sulfonamido)methyl]cyclohexane-1-carboxamide
CID 5322912
N-benzyl-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 5322919

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).