N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide

C13H21NO5S — CID 3771736

IUPACN-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC(C)(C)CO)c1
InChIInChI=1S/C13H21NO5S/c1-13(2,9-15)8-14-20(16,17)12-7-10(18-3)5-6-11(12)19-4/h5-7,14-15H,8-9H2,1-4H3
InChIKeyZCMJBPOGBBAJKK-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.00
Rot. Bonds7

About N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide

N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide (PubChem CID 3771736) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide
PubChem CID3771736
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC(C)(C)CO)c1
InChIInChI=1S/C13H21NO5S/c1-13(2,9-15)8-14-20(16,17)12-7-10(18-3)5-6-11(12)19-4/h5-7,14-15H,8-9H2,1-4H3
InChIKeyZCMJBPOGBBAJKK-UHFFFAOYSA-N
XLogP1.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
N-(1-hydroxy-2-methylbutan-2-yl)-2,5-dimethoxybenzenesulfonamide
CID 64556227
N-(2,3-dihydroxypropyl)-2,5-dimethoxybenzenesulfonamide
CID 66175426
2,5-dimethoxy-N-(2-methyl-2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112504854
N-[2-hydroxy-2-(4-phenylphenyl)propyl]-2,5-dimethoxybenzenesulfonamide
CID 90497578
3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide
CID 115363072
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
N-[(2,5-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3678279
2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498068
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide
CID 64912067
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 27664736

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide (CID 3771736) is N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCC(C)(C)CO)c1.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide?
The InChIKey is ZCMJBPOGBBAJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-13(2,9-15)8-14-20(16,17)12-7-10(18-3)5-6-11(12)19-4/h5-7,14-15H,8-9H2,1-4H3.
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide?
N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide has a molecular weight of 303.38 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 3771736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).