N-benzyl-4-(2-methylpropoxy)benzenesulfonamide

C17H21NO3S — CID 826388

IUPACN-benzyl-4-(2-methylpropoxy)benzenesulfonamide
SMILESCC(C)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H21NO3S/c1-14(2)13-21-16-8-10-17(11-9-16)22(19,20)18-12-15-6-4-3-5-7-15/h3-11,14,18H,12-13H2,1-2H3
InChIKeyCHCCNTWZBRFKKT-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.20
Rot. Bonds7

About N-benzyl-4-(2-methylpropoxy)benzenesulfonamide

N-benzyl-4-(2-methylpropoxy)benzenesulfonamide (PubChem CID 826388) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-benzyl-4-(2-methylpropoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-(2-methylpropoxy)benzenesulfonamide
PubChem CID826388
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-benzyl-4-(2-methylpropoxy)benzenesulfonamide
SMILESCC(C)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H21NO3S/c1-14(2)13-21-16-8-10-17(11-9-16)22(19,20)18-12-15-6-4-3-5-7-15/h3-11,14,18H,12-13H2,1-2H3
InChIKeyCHCCNTWZBRFKKT-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-methoxybenzenesulfonamide
CID 741351
2-[4-(benzylsulfamoyl)phenoxy]-N-methylacetamide
CID 126198035
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide
CID 47372852
2-cyano-N-[[4-(2-methylpropoxy)phenyl]methyl]benzenesulfonamide
CID 110781168
N-benzyl-4-(2-methylpropylamino)benzenesulfonamide
CID 735448
(2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 104935849
N-benzyl-4-[(2R)-butan-2-yl]benzenesulfonamide
CID 2566445
N-[4-(benzylsulfamoyl)phenyl]-4-(3-methylbutoxy)benzamide
CID 4948284
N-[2-(ethylamino)ethyl]-4-(2-methylpropoxy)benzenesulfonamide
CID 62663335
N-(3-hydroxybutyl)-4-(2-methylpropoxy)benzenesulfonamide
CID 64913130
4-(2-methylpropoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721277

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-methylpropoxy)benzenesulfonamide?
The IUPAC name of N-benzyl-4-(2-methylpropoxy)benzenesulfonamide (CID 826388) is N-benzyl-4-(2-methylpropoxy)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-(2-methylpropoxy)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-(2-methylpropoxy)benzenesulfonamide is CC(C)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-(2-methylpropoxy)benzenesulfonamide?
The InChIKey is CHCCNTWZBRFKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-14(2)13-21-16-8-10-17(11-9-16)22(19,20)18-12-15-6-4-3-5-7-15/h3-11,14,18H,12-13H2,1-2H3.
What are the key properties of N-benzyl-4-(2-methylpropoxy)benzenesulfonamide?
N-benzyl-4-(2-methylpropoxy)benzenesulfonamide has a molecular weight of 319.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-methylpropoxy)benzenesulfonamide is sourced from PubChem (CID 826388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).