N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide

C21H38N2O4S — CID 54016004

IUPACN-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide
SMILESCCCCCCCCCCCCN(CCONO)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H38N2O4S/c1-2-3-4-5-6-7-8-9-10-14-17-23(18-19-27-22-24)28(25,26)20-21-15-12-11-13-16-21/h11-13,15-16,22,24H,2-10,14,17-20H2,1H3
InChIKeyKVRGMOHGGFGDGN-UHFFFAOYSA-N
MW414.61 g/mol
LogP4.65
Rot. Bonds18

About N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide

N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide (PubChem CID 54016004) has the molecular formula C21H38N2O4S and a molecular weight of 414.61 g/mol. Its IUPAC name is N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide
PubChem CID54016004
Molecular FormulaC21H38N2O4S
Molecular Weight414.61 g/mol
Exact Mass414.26
IUPAC NameN-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide
SMILESCCCCCCCCCCCCN(CCONO)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H38N2O4S/c1-2-3-4-5-6-7-8-9-10-14-17-23(18-19-27-22-24)28(25,26)20-21-15-12-11-13-16-21/h11-13,15-16,22,24H,2-10,14,17-20H2,1H3
InChIKeyKVRGMOHGGFGDGN-UHFFFAOYSA-N
XLogP4.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 80669812
N-(2-aminoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 63766951
N-[2-(hydroxyamino)oxyethyl]-4-methoxy-N-nonylbenzenesulfonamide
CID 54451158
N-(3-aminopropyl)-1-phenyl-N-propylmethanesulfonamide
CID 43136946
N-(3-aminopropyl)-N-(2-methoxyethyl)-1-phenylmethanesulfonamide
CID 63287056
N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide
CID 21404304
N-octadecyl-1-phenylmethanesulfonamide
CID 139636949
2-[hexadecylsulfonyl(2-phenylethyl)amino]-N-hydroxyacetamide
CID 54222909
N,N-dipentylethanesulfonamide
CID 3453334
N-(5-hydroxypentyl)-N-methyl-1-phenylmethanesulfonamide
CID 103924551
N-(3-octoxypropyl)-1-phenylmethanesulfonamide
CID 19014106
N,N,N',N'-tetrahexylmethanedisulfonamide
CID 140586824

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide (CID 54016004) is N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide is CCCCCCCCCCCCN(CCONO)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide?
The InChIKey is KVRGMOHGGFGDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O4S/c1-2-3-4-5-6-7-8-9-10-14-17-23(18-19-27-22-24)28(25,26)20-21-15-12-11-13-16-21/h11-13,15-16,22,24H,2-10,14,17-20H2,1H3.
What are the key properties of N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide?
N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide has a molecular weight of 414.61 g/mol, XLogP of 4.65, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 54016004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).