N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide

C20H35NO3S — CID 146353301

IUPACN-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide
SMILESCC(C)(C)COCCCS(=O)(=O)N(Cc1ccccc1)CC(C)(C)C
InChIInChI=1S/C20H35NO3S/c1-19(2,3)16-21(15-18-11-8-7-9-12-18)25(22,23)14-10-13-24-17-20(4,5)6/h7-9,11-12H,10,13-17H2,1-6H3
InChIKeyDOHYAXXYJUMVQY-UHFFFAOYSA-N
MW369.57 g/mol
LogP4.32
Rot. Bonds9

About N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide

N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide (PubChem CID 146353301) has the molecular formula C20H35NO3S and a molecular weight of 369.57 g/mol. Its IUPAC name is N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide
PubChem CID146353301
Molecular FormulaC20H35NO3S
Molecular Weight369.57 g/mol
Exact Mass369.23
IUPAC NameN-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide
SMILESCC(C)(C)COCCCS(=O)(=O)N(Cc1ccccc1)CC(C)(C)C
InChIInChI=1S/C20H35NO3S/c1-19(2,3)16-21(15-18-11-8-7-9-12-18)25(22,23)14-10-13-24-17-20(4,5)6/h7-9,11-12H,10,13-17H2,1-6H3
InChIKeyDOHYAXXYJUMVQY-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylpropyl)-N-methyl-3-phenylpropane-1-sulfonamide
CID 110669404
N-benzyl-N-ethyl-2-(2-methoxyethoxy)ethanesulfonamide
CID 110410492
[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene
CID 158308844
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
N-(3-aminopropyl)-N-benzyl-2-methoxyethanesulfonamide;hydrochloride
CID 120664287
N-(2-aminoethyl)-N-benzyl-2-ethoxyethanesulfonamide;hydrochloride
CID 120584154
4-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076
3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60948432
N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide
CID 101106553
N-(2,2-dimethylpropyl)-N-methyl-2-phenylethanesulfonamide
CID 110669403
N,N'-dibenzyl-N'-[6-[benzyl-[6-[benzyl-[6-[benzyl-[6-[benzyl(methylsulfonyl)sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]sulfamoyl]hexylsulfonyl]-N-methylsulfonylhexane-1,6-disulfonamide
CID 11332398
[1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene
CID 159619544

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide?
The IUPAC name of N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide (CID 146353301) is N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide.
What is the SMILES notation for N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide?
The canonical SMILES for N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide is CC(C)(C)COCCCS(=O)(=O)N(Cc1ccccc1)CC(C)(C)C.
What is the InChIKey of N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide?
The InChIKey is DOHYAXXYJUMVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3S/c1-19(2,3)16-21(15-18-11-8-7-9-12-18)25(22,23)14-10-13-24-17-20(4,5)6/h7-9,11-12H,10,13-17H2,1-6H3.
What are the key properties of N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide?
N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide has a molecular weight of 369.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 146353301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).