5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide

C14H23NO3S2 — CID 106002448

IUPAC5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide
SMILESCSCCCCCNS(=O)(=O)c1cc(CO)ccc1C
InChIInChI=1S/C14H23NO3S2/c1-12-6-7-13(11-16)10-14(12)20(17,18)15-8-4-3-5-9-19-2/h6-7,10,15-16H,3-5,8-9,11H2,1-2H3
InChIKeyOGTZRQMLQOPBSJ-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.30
Rot. Bonds9

About 5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide

5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide (PubChem CID 106002448) has the molecular formula C14H23NO3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide
PubChem CID106002448
Molecular FormulaC14H23NO3S2
Molecular Weight317.48 g/mol
Exact Mass317.11
IUPAC Name5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide
SMILESCSCCCCCNS(=O)(=O)c1cc(CO)ccc1C
InChIInChI=1S/C14H23NO3S2/c1-12-6-7-13(11-16)10-14(12)20(17,18)15-8-4-3-5-9-19-2/h6-7,10,15-16H,3-5,8-9,11H2,1-2H3
InChIKeyOGTZRQMLQOPBSJ-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
5-(aminomethyl)-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093679
5-(hydroxymethyl)-N-(6-methylsulfanylhexyl)pyridine-2-sulfonamide
CID 106000682
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
2-(hydroxymethyl)-N-(5-methylsulfanylpentyl)thiophene-3-sulfonamide
CID 106002506
5-amino-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843500
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 106001370
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide (CID 106002448) is 5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide is CSCCCCCNS(=O)(=O)c1cc(CO)ccc1C.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The InChIKey is OGTZRQMLQOPBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S2/c1-12-6-7-13(11-16)10-14(12)20(17,18)15-8-4-3-5-9-19-2/h6-7,10,15-16H,3-5,8-9,11H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide?
5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide has a molecular weight of 317.48 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide is sourced from PubChem (CID 106002448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).