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

C16H19NO2S2 — CID 2899493

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESCc1ccc(CSCCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H19NO2S2/c1-14-7-9-15(10-8-14)13-20-12-11-17-21(18,19)16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3
InChIKeyONHYFFVPZAHCIS-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.21
Rot. Bonds7

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

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide (PubChem CID 2899493) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
PubChem CID2899493
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESCc1ccc(CSCCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H19NO2S2/c1-14-7-9-15(10-8-14)13-20-12-11-17-21(18,19)16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3
InChIKeyONHYFFVPZAHCIS-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide (CID 2899493) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide is Cc1ccc(CSCCNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The InChIKey is ONHYFFVPZAHCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-14-7-9-15(10-8-14)13-20-12-11-17-21(18,19)16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3.
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide has a molecular weight of 321.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 2899493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).