3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide

C12H19NO3S — CID 81259126

IUPAC3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CN(C)S(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C12H19NO3S/c1-4-10(2)9-13(3)17(15,16)12-7-5-6-11(14)8-12/h5-8,10,14H,4,9H2,1-3H3
InChIKeyXCPZTIINVKAMIR-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.06
Rot. Bonds5

About 3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide

3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide (PubChem CID 81259126) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide
PubChem CID81259126
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CN(C)S(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C12H19NO3S/c1-4-10(2)9-13(3)17(15,16)12-7-5-6-11(14)8-12/h5-8,10,14H,4,9H2,1-3H3
InChIKeyXCPZTIINVKAMIR-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295859
3-amino-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295498
2-amino-N-methyl-N-(2-methylbutyl)pyridine-4-sulfonamide
CID 62143940
N-ethyl-N-[2-[ethyl-(3-hydroxyphenyl)sulfonylamino]ethyl]-3-hydroxybenzenesulfonamide
CID 46232296
N-(2-hydroxypropyl)-N,3-dimethylbenzenesulfonamide
CID 62335007
3-amino-4-methoxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295497
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107091254
N-(cyclohexylmethyl)-3-hydroxy-N-methylbenzenesulfonamide
CID 81259352
3-[(3-hydroxyphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106916938
N-[(3-chlorophenyl)methyl]-3-hydroxy-N-methylbenzenesulfonamide
CID 81258266
N-[3-(dimethylamino)propyl]-N-ethyl-3-hydroxybenzenesulfonamide
CID 102995327
3-(aminomethyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62333565

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide?
The IUPAC name of 3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide (CID 81259126) is 3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide is CCC(C)CN(C)S(=O)(=O)c1cccc(O)c1.
What is the InChIKey of 3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide?
The InChIKey is XCPZTIINVKAMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-10(2)9-13(3)17(15,16)12-7-5-6-11(14)8-12/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of 3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide?
3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide has a molecular weight of 257.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-methyl-N-(2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 81259126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).