3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide

C12H19NO3S2 — CID 63960305

IUPAC3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1cccc(C(C)O)c1
InChIInChI=1S/C12H19NO3S2/c1-10(14)11-5-3-6-12(9-11)18(15,16)13-7-4-8-17-2/h3,5-6,9-10,13-14H,4,7-8H2,1-2H3
InChIKeyBUMIYPBRCWDWMG-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.77
Rot. Bonds7

About 3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide

3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 63960305) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID63960305
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCCCNS(=O)(=O)c1cccc(C(C)O)c1
InChIInChI=1S/C12H19NO3S2/c1-10(14)11-5-3-6-12(9-11)18(15,16)13-7-4-8-17-2/h3,5-6,9-10,13-14H,4,7-8H2,1-2H3
InChIKeyBUMIYPBRCWDWMG-UHFFFAOYSA-N
XLogP1.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.77
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

3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63957668
3-(1-hydroxyethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106341917
3-(1-hydroxyethyl)-N-pentylbenzenesulfonamide
CID 43507340
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483
3-acetyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 115638737
3-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63983724
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
4-[1-(ethylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63957667
3-(1-aminoethyl)-N-octylbenzenesulfonamide
CID 115569030
3-(1-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 62057681
3-(1-hydroxyethyl)-N-(1-phenylethyl)benzenesulfonamide
CID 43507304

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 63960305) is 3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide is CSCCCNS(=O)(=O)c1cccc(C(C)O)c1.
What is the InChIKey of 3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is BUMIYPBRCWDWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-10(14)11-5-3-6-12(9-11)18(15,16)13-7-4-8-17-2/h3,5-6,9-10,13-14H,4,7-8H2,1-2H3.
What are the key properties of 3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 289.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 63960305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).