5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide

C21H23NO5S3 — CID 89009287

IUPAC5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)CCOc2cccc3c(S(=O)(=O)NCCS)cccc23)cc1
InChIInChI=1S/C21H23NO5S3/c1-16-8-10-17(11-9-16)29(23,24)15-13-27-20-6-2-5-19-18(20)4-3-7-21(19)30(25,26)22-12-14-28/h2-11,22,28H,12-15H2,1H3
InChIKeyGUMAAAFWNOGAPE-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.21
Rot. Bonds9

About 5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide

5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide (PubChem CID 89009287) has the molecular formula C21H23NO5S3 and a molecular weight of 465.62 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide
PubChem CID89009287
Molecular FormulaC21H23NO5S3
Molecular Weight465.62 g/mol
Exact Mass465.07
IUPAC Name5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)CCOc2cccc3c(S(=O)(=O)NCCS)cccc23)cc1
InChIInChI=1S/C21H23NO5S3/c1-16-8-10-17(11-9-16)29(23,24)15-13-27-20-6-2-5-19-18(20)4-3-7-21(19)30(25,26)22-12-14-28/h2-11,22,28H,12-15H2,1H3
InChIKeyGUMAAAFWNOGAPE-UHFFFAOYSA-N
XLogP3.21
TPSA89.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(2-methoxyethyl)naphthalene-1-sulfonamide
CID 15680791
[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10311269
N-(2-aminoethyl)-4-pentoxynaphthalene-1-sulfonamide
CID 164548551
[5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10128406
N-[2-(2,3-dimethylphenoxy)ethyl]-2,4-dimethylbenzenesulfonamide
CID 113100959
5-(dimethylamino)-N-[3-[3-[(4-methylphenyl)sulfonylamino]propylamino]propyl]naphthalene-1-sulfonamide
CID 11555407
N-(2-phenylethyl)-4-propoxynaphthalene-1-sulfonamide
CID 25252533
N-[2-(2,3-dimethoxyphenoxy)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 113101989
5-amino-N-[2-(2-ethoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 15680796
5-chloro-N-[2-(2,3-dimethoxyphenoxy)ethyl]thiophene-2-sulfonamide
CID 113101998
N-[2-(2,3-dimethylphenoxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113100965
2-[2-(2,5-dimethylphenyl)sulfonylethoxy]aniline
CID 43444250

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide?
The IUPAC name of 5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide (CID 89009287) is 5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide.
What is the SMILES notation for 5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide?
The canonical SMILES for 5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide is Cc1ccc(S(=O)(=O)CCOc2cccc3c(S(=O)(=O)NCCS)cccc23)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide?
The InChIKey is GUMAAAFWNOGAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S3/c1-16-8-10-17(11-9-16)29(23,24)15-13-27-20-6-2-5-19-18(20)4-3-7-21(19)30(25,26)22-12-14-28/h2-11,22,28H,12-15H2,1H3.
What are the key properties of 5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide?
5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide has a molecular weight of 465.62 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)sulfonylethoxy]-N-(2-sulfanylethyl)naphthalene-1-sulfonamide is sourced from PubChem (CID 89009287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).