N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide

C13H21NO5S — CID 115741211

IUPACN-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCC(C)O)cc1OC
InChIInChI=1S/C13H21NO5S/c1-10(15)7-8-14(2)20(16,17)11-5-6-12(18-3)13(9-11)19-4/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyQXQWAWFLBCFCNC-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.10
Rot. Bonds7

About N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide

N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 115741211) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide
PubChem CID115741211
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC NameN-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCC(C)O)cc1OC
InChIInChI=1S/C13H21NO5S/c1-10(15)7-8-14(2)20(16,17)11-5-6-12(18-3)13(9-11)19-4/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyQXQWAWFLBCFCNC-UHFFFAOYSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide (CID 115741211) is N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CCC(C)O)cc1OC.
What is the InChIKey of N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is QXQWAWFLBCFCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-10(15)7-8-14(2)20(16,17)11-5-6-12(18-3)13(9-11)19-4/h5-6,9-10,15H,7-8H2,1-4H3.
What are the key properties of N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide?
N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 303.38 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 115741211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).