3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide

C13H21NO4S — CID 768987

IUPAC3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC(C)C)cc1OC
InChIInChI=1S/C13H21NO4S/c1-10(2)7-8-14-19(15,16)11-5-6-12(17-3)13(9-11)18-4/h5-6,9-10,14H,7-8H2,1-4H3
InChIKeyCVCHDIJEXHHWAU-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.03
Rot. Bonds7

About 3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide

3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 768987) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
PubChem CID768987
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC(C)C)cc1OC
InChIInChI=1S/C13H21NO4S/c1-10(2)7-8-14-19(15,16)11-5-6-12(17-3)13(9-11)18-4/h5-6,9-10,14H,7-8H2,1-4H3
InChIKeyCVCHDIJEXHHWAU-UHFFFAOYSA-N
XLogP2.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide (CID 768987) is 3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCC(C)C)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is CVCHDIJEXHHWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-10(2)7-8-14-19(15,16)11-5-6-12(17-3)13(9-11)18-4/h5-6,9-10,14H,7-8H2,1-4H3.
What are the key properties of 3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide?
3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 287.38 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 768987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).