N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H21NO4S — CID 43001317

IUPACN-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-3-16(14-6-4-13(2)5-7-14)19-24(20,21)15-8-9-17-18(12-15)23-11-10-22-17/h4-9,12,16,19H,3,10-11H2,1-2H3
InChIKeyWQJCUPOHTKKRIK-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.20
Rot. Bonds5

About N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 43001317) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID43001317
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-3-16(14-6-4-13(2)5-7-14)19-24(20,21)15-8-9-17-18(12-15)23-11-10-22-17/h4-9,12,16,19H,3,10-11H2,1-2H3
InChIKeyWQJCUPOHTKKRIK-UHFFFAOYSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate
CID 38255043
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110278495
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193633
3-chloro-N-[1-(4-methylphenyl)propyl]benzenesulfonamide
CID 18271278
N-[2-methyl-1-(4-methylphenyl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110601733
N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831
(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide
CID 122178463
3-iodo-4-methoxy-N-[(1R)-1-(4-methylphenyl)propyl]benzenesulfonamide
CID 93486219
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
N-[1-(4-methylphenyl)propyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 61247679

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 43001317) is N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WQJCUPOHTKKRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-16(14-6-4-13(2)5-7-14)19-24(20,21)15-8-9-17-18(12-15)23-11-10-22-17/h4-9,12,16,19H,3,10-11H2,1-2H3.
What are the key properties of N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 347.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 43001317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).