N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide

C13H21NO3S2 — CID 23218527

IUPACN-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOCCSc1ccccc1
InChIInChI=1S/C13H21NO3S2/c1-2-12-19(15,16)14-8-9-17-10-11-18-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyHFYXZMDXGOERHN-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.12
Rot. Bonds10

About N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide

N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide (PubChem CID 23218527) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide
PubChem CID23218527
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC NameN-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOCCSc1ccccc1
InChIInChI=1S/C13H21NO3S2/c1-2-12-19(15,16)14-8-9-17-10-11-18-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyHFYXZMDXGOERHN-UHFFFAOYSA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzenesulfonyl)ethan-1-amine
CID 3545497
3-(Benzenesulfonyl)propan-1-amine
CID 5007910
N-[2-(tert-butylthio)ethyl]-4-(methylthio)benzenesulfonamide
CID 2231398
N-(2-tert-butylsulfanylethyl)benzenesulfonamide
CID 2277133
N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 2905384
N-(2-methoxyethyl)benzenesulfonamide
CID 3136232
N-(3-ethoxypropyl)benzenesulfonamide
CID 2172319
4-(Benzenesulfonyl)butan-1-amine
CID 28753392
N-(3-butoxypropyl)benzenesulfonamide
CID 2163994
N-(3-isopropoxypropyl)-4-(methylthio)benzenesulfonamide
CID 2232310
N-(2-methoxyethyl)-4-(methylthio)benzenesulfonamide
CID 2944395
1-Pentanamine, 5-(phenylsulfonyl)-
CID 53684667

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide?
The IUPAC name of N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide (CID 23218527) is N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCOCCSc1ccccc1.
What is the InChIKey of N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide?
The InChIKey is HFYXZMDXGOERHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-2-12-19(15,16)14-8-9-17-10-11-18-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3.
What are the key properties of N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide?
N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide has a molecular weight of 303.45 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 23218527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).