N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide

C14H23NO5S — CID 90613450

IUPACN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide
SMILESCOc1ccc(C(O)CNS(=O)(=O)CC(C)C)cc1OC
InChIInChI=1S/C14H23NO5S/c1-10(2)9-21(17,18)15-8-12(16)11-5-6-13(19-3)14(7-11)20-4/h5-7,10,12,15-16H,8-9H2,1-4H3
InChIKeyZJHFDNZLAQDTMH-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.31
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide (PubChem CID 90613450) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide
PubChem CID90613450
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide
SMILESCOc1ccc(C(O)CNS(=O)(=O)CC(C)C)cc1OC
InChIInChI=1S/C14H23NO5S/c1-10(2)9-21(17,18)15-8-12(16)11-5-6-13(19-3)14(7-11)20-4/h5-7,10,12,15-16H,8-9H2,1-4H3
InChIKeyZJHFDNZLAQDTMH-UHFFFAOYSA-N
XLogP1.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,4-dimethoxybenzenesulfonamide
CID 90613527
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
CID 90613483
1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006
2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82314338
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 90613477
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide
CID 597490
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 99979776
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
CID 90613499
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 90613554
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 55095988

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide (CID 90613450) is N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide is COc1ccc(C(O)CNS(=O)(=O)CC(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide?
The InChIKey is ZJHFDNZLAQDTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-10(2)9-21(17,18)15-8-12(16)11-5-6-13(19-3)14(7-11)20-4/h5-7,10,12,15-16H,8-9H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide has a molecular weight of 317.41 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 90613450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).