N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide

C16H19NO3S2 — CID 578369

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C16H19NO3S2/c1-20-14-5-3-13(4-6-14)11-12-17-22(18,19)16-9-7-15(21-2)8-10-16/h3-10,17H,11-12H2,1-2H3
InChIKeyRQQQKUPKZGVHGT-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.94
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide

N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide (PubChem CID 578369) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
PubChem CID578369
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C16H19NO3S2/c1-20-14-5-3-13(4-6-14)11-12-17-22(18,19)16-9-7-15(21-2)8-10-16/h3-10,17H,11-12H2,1-2H3
InChIKeyRQQQKUPKZGVHGT-UHFFFAOYSA-N
XLogP2.94
TPSA55.40 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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide (CID 578369) is N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide?
The InChIKey is RQQQKUPKZGVHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-20-14-5-3-13(4-6-14)11-12-17-22(18,19)16-9-7-15(21-2)8-10-16/h3-10,17H,11-12H2,1-2H3.
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide?
N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide has a molecular weight of 337.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 578369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).