4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide

C21H21NO3S2 — CID 2216743

IUPAC4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCCOc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C21H21NO3S2/c1-26-18-11-13-19(14-12-18)27(23,24)22-15-16-25-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3
InChIKeyZVTUWMKULYMWKX-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.43
Rot. Bonds8

About 4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide

4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide (PubChem CID 2216743) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide
PubChem CID2216743
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCCOc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C21H21NO3S2/c1-26-18-11-13-19(14-12-18)27(23,24)22-15-16-25-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3
InChIKeyZVTUWMKULYMWKX-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.43
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

N-[2-(2-methylphenoxy)ethyl]-4-(methylthio)benzenesulfonamide
CID 2195327
4-methoxy-3-methyl-N-(2-phenoxyethyl)benzenesulfonamide
CID 2231172
N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 2194885
4''-Methanesulfonyl-2-phenoxy-biphenyl
CID 15871999
N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
CID 578369
4-methyl-N-(2-phenoxyethyl)benzenesulfonamide
CID 3860437
N-[2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethyl]benzenesulfonamide
CID 10251834
N,N-dimethyl-2-[4-[(Z)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509106
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509107
3-(4-ethoxyphenyl)-N-ethylbenzenesulfonamide
CID 162672207
N-[2-(2-phenylphenoxy)ethyl]methanesulfonamide
CID 579044
3-ethenyl-N-(2-naphthalen-1-yloxyethyl)benzenesulfonamide
CID 86295230

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide (CID 2216743) is 4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide is CSc1ccc(S(=O)(=O)NCCOc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide?
The InChIKey is ZVTUWMKULYMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-26-18-11-13-19(14-12-18)27(23,24)22-15-16-25-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3.
What are the key properties of 4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide?
4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide has a molecular weight of 399.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 2216743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).