N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide

C17H29NO3S2 — CID 57217953

IUPACN-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide
SMILESCCCCCCCCc1ccc(OCCNS(C)(=O)=O)c(S)c1
InChIInChI=1S/C17H29NO3S2/c1-3-4-5-6-7-8-9-15-10-11-16(17(22)14-15)21-13-12-18-23(2,19)20/h10-11,14,18,22H,3-9,12-13H2,1-2H3
InChIKeyQWHYWMUNFDKDDF-UHFFFAOYSA-N
MW359.56 g/mol
LogP3.81
Rot. Bonds12

About N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide

N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide (PubChem CID 57217953) has the molecular formula C17H29NO3S2 and a molecular weight of 359.56 g/mol. Its IUPAC name is N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide
PubChem CID57217953
Molecular FormulaC17H29NO3S2
Molecular Weight359.56 g/mol
Exact Mass359.16
IUPAC NameN-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide
SMILESCCCCCCCCc1ccc(OCCNS(C)(=O)=O)c(S)c1
InChIInChI=1S/C17H29NO3S2/c1-3-4-5-6-7-8-9-15-10-11-16(17(22)14-15)21-13-12-18-23(2,19)20/h10-11,14,18,22H,3-9,12-13H2,1-2H3
InChIKeyQWHYWMUNFDKDDF-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
4-octylbenzene-1,2-dithiol
CID 139661282
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14572973
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
N-(3-butoxypropyl)-4-hexylbenzenesulfonamide
CID 84556936
2-amino-5-hexylbenzenethiol;zinc
CID 67602653
3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
4-hexyl-2-methylbenzenethiol
CID 139814774

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide (CID 57217953) is N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide is CCCCCCCCc1ccc(OCCNS(C)(=O)=O)c(S)c1.
What is the InChIKey of N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide?
The InChIKey is QWHYWMUNFDKDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S2/c1-3-4-5-6-7-8-9-15-10-11-16(17(22)14-15)21-13-12-18-23(2,19)20/h10-11,14,18,22H,3-9,12-13H2,1-2H3.
What are the key properties of N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide?
N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide has a molecular weight of 359.56 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide is sourced from PubChem (CID 57217953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).