N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide

C12H19NO3S — CID 55259954

IUPACN-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide
SMILESCc1cccc(O)c1NS(=O)(=O)CCC(C)C
InChIInChI=1S/C12H19NO3S/c1-9(2)7-8-17(15,16)13-12-10(3)5-4-6-11(12)14/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyYCALABHTWRKHJQ-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.49
Rot. Bonds5

About N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide

N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide (PubChem CID 55259954) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide
PubChem CID55259954
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide
SMILESCc1cccc(O)c1NS(=O)(=O)CCC(C)C
InChIInChI=1S/C12H19NO3S/c1-9(2)7-8-17(15,16)13-12-10(3)5-4-6-11(12)14/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyYCALABHTWRKHJQ-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide
CID 106831925
N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide
CID 103920607
1,1-difluoro-N-(2-hydroxy-6-methylphenyl)methanesulfonamide
CID 61036850
4-chloro-N-(2-hydroxy-6-methylphenyl)benzenesulfonamide
CID 54909900
N-(4-chloro-2-hydroxyphenyl)-3-methylbutane-1-sulfonamide
CID 81433817
3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide
CID 107468665
N-(2,6-dihydroxyphenyl)hexadecane-1-sulfonamide
CID 22758999
2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63821952
N-(3-bromophenyl)-3-methylbutane-1-sulfonamide
CID 63362334
N-[4-(aminomethyl)phenyl]-3-methylbutane-1-sulfonamide
CID 63834583
N-(2-hydroxy-6-methylphenyl)-2-methylsulfonylbenzenesulfonamide
CID 154381211
N-(2-hydroxy-6-methylphenyl)-3-methylbenzenesulfonamide
CID 54909431

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide (CID 55259954) is N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide is Cc1cccc(O)c1NS(=O)(=O)CCC(C)C.
What is the InChIKey of N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide?
The InChIKey is YCALABHTWRKHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(2)7-8-17(15,16)13-12-10(3)5-4-6-11(12)14/h4-6,9,13-14H,7-8H2,1-3H3.
What are the key properties of N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide?
N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide has a molecular weight of 257.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 55259954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).