N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide

C13H21NO3S — CID 113240012

IUPACN-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)NCc1ccccc1O
InChIInChI=1S/C13H21NO3S/c1-13(2,3)8-9-18(16,17)14-10-11-6-4-5-7-12(11)15/h4-7,14-15H,8-10H2,1-3H3
InChIKeyFDQVCXLTJMUEMO-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.25
Rot. Bonds5

About N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide

N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide (PubChem CID 113240012) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide
PubChem CID113240012
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)NCc1ccccc1O
InChIInChI=1S/C13H21NO3S/c1-13(2,3)8-9-18(16,17)14-10-11-6-4-5-7-12(11)15/h4-7,14-15H,8-10H2,1-3H3
InChIKeyFDQVCXLTJMUEMO-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethylbutylsulfonyl)-2,2-diphenylacetamide
CID 86943976
N-[(2S)-2-amino-2-phenylethyl]-3,3-dimethylbutane-1-sulfonamide
CID 99850241
2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]phenol
CID 106185668
1-(azetidin-2-yl)-N-[(2-hydroxyphenyl)methyl]methanesulfonamide
CID 115071276
2-[(2-hydroxyphenyl)methylsulfamoyl]propanoic acid
CID 114331355
N-(2-iodophenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103727880
(E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 103521687
N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide
CID 107681575
4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide
CID 54952252
2-[[[(2-hydroxyphenyl)methylamino]methylamino]methyl]phenol
CID 59771868
4-amino-N-[(2-ethylphenyl)methyl]butane-1-sulfonamide
CID 64682841
N-(3,3-dimethylbutylsulfonyl)-2-phenylsulfanylbutanamide
CID 86943964

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide (CID 113240012) is N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide is CC(C)(C)CCS(=O)(=O)NCc1ccccc1O.
What is the InChIKey of N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is FDQVCXLTJMUEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-13(2,3)8-9-18(16,17)14-10-11-6-4-5-7-12(11)15/h4-7,14-15H,8-10H2,1-3H3.
What are the key properties of N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide?
N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 271.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxyphenyl)methyl]-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 113240012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).