N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C13H19NO4S — CID 110758916

IUPACN-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NC(C)(C)C)OCCO2
InChIInChI=1S/C13H19NO4S/c1-9-7-10-11(18-6-5-17-10)8-12(9)19(15,16)14-13(2,3)4/h7-8,14H,5-6H2,1-4H3
InChIKeyDVUYQLDPBCJSRA-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.84
Rot. Bonds2

About N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 110758916) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID110758916
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC NameN-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NC(C)(C)C)OCCO2
InChIInChI=1S/C13H19NO4S/c1-9-7-10-11(18-6-5-17-10)8-12(9)19(15,16)14-13(2,3)4/h7-8,14H,5-6H2,1-4H3
InChIKeyDVUYQLDPBCJSRA-UHFFFAOYSA-N
XLogP1.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-N-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758925
N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758954
N-(4-methoxyphenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758941
7-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758903
N-(3-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758953
N-(2-ethylphenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758931
7-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758904
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 56511564
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-methoxy-2-methylbenzenesulfonamide
CID 113091653
N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
N-tert-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide
CID 110757953
N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 119981178

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 110758916) is N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NC(C)(C)C)OCCO2.
What is the InChIKey of N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is DVUYQLDPBCJSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9-7-10-11(18-6-5-17-10)8-12(9)19(15,16)14-13(2,3)4/h7-8,14H,5-6H2,1-4H3.
What are the key properties of N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 285.37 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 110758916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).