N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide

C12H19NO3S2 — CID 114248709

IUPACN-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide
SMILESCCSCCCNS(=O)(=O)c1cccc(CO)c1
InChIInChI=1S/C12H19NO3S2/c1-2-17-8-4-7-13-18(15,16)12-6-3-5-11(9-12)10-14/h3,5-6,9,13-14H,2,4,7-8,10H2,1H3
InChIKeyIEOLFHVINRHGCN-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.60
Rot. Bonds8

About N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide

N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide (PubChem CID 114248709) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide
PubChem CID114248709
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC NameN-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide
SMILESCCSCCCNS(=O)(=O)c1cccc(CO)c1
InChIInChI=1S/C12H19NO3S2/c1-2-17-8-4-7-13-18(15,16)12-6-3-5-11(9-12)10-14/h3,5-6,9,13-14H,2,4,7-8,10H2,1H3
InChIKeyIEOLFHVINRHGCN-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.60
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

N-[2-[butan-2-yl(methyl)amino]ethyl]-3-(hydroxymethyl)benzenesulfonamide
CID 106014183
N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride
CID 120583777
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
N-(3-ethylsulfanylpropyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 114248446
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
CID 103834766
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
3-acetyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834850
3-hydroxy-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106340026
[3-[(3-ethylsulfonylpropylamino)methyl]phenyl]methanol
CID 107230636
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide?
The IUPAC name of N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide (CID 114248709) is N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide?
The canonical SMILES for N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide is CCSCCCNS(=O)(=O)c1cccc(CO)c1.
What is the InChIKey of N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide?
The InChIKey is IEOLFHVINRHGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-2-17-8-4-7-13-18(15,16)12-6-3-5-11(9-12)10-14/h3,5-6,9,13-14H,2,4,7-8,10H2,1H3.
What are the key properties of N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide?
N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide has a molecular weight of 289.42 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylpropyl)-3-(hydroxymethyl)benzenesulfonamide is sourced from PubChem (CID 114248709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).