N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide

C12H19NO3S2 — CID 113240021

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCSCCCO
InChIInChI=1S/C12H19NO3S2/c14-8-4-9-17-10-7-13-18(15,16)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
InChIKeyJXMAOUDPFGNJFF-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.22
Rot. Bonds9

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide (PubChem CID 113240021) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide
PubChem CID113240021
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCSCCCO
InChIInChI=1S/C12H19NO3S2/c14-8-4-9-17-10-7-13-18(15,16)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
InChIKeyJXMAOUDPFGNJFF-UHFFFAOYSA-N
XLogP1.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.22
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

(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylethenesulfonamide
CID 103834908
1-phenyl-N-(2-phenylsulfanylethyl)methanesulfonamide
CID 33038800
2,6-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 103834827
N-(3-bromopropyl)-1-phenylmethanesulfonamide
CID 43133750
N-(3-iodopropyl)-1-phenylmethanesulfonamide
CID 114504628
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
N-(5-hydroxy-3-phenylpentyl)-1-phenylmethanesulfonamide
CID 121112268
N-octadecyl-1-phenylmethanesulfonamide
CID 139636949
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 103834739
N-(2-cyanoethyl)-1-phenylmethanesulfonamide
CID 3754480
N-(3,3-diphenylpropyl)-1-phenylmethanesulfonamide
CID 19680983

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide (CID 113240021) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide?
The InChIKey is JXMAOUDPFGNJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c14-8-4-9-17-10-7-13-18(15,16)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2.
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide has a molecular weight of 289.42 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 113240021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).