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

C17H19NO4S2 — CID 2951388

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(SCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H19NO4S2/c1-13-2-4-14(5-3-13)23-11-8-18-24(19,20)15-6-7-16-17(12-15)22-10-9-21-16/h2-7,12,18H,8-11H2,1H3
InChIKeyBNLVQOUVYIBSJC-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.84
Rot. Bonds6

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

N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2951388) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2951388
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(SCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H19NO4S2/c1-13-2-4-14(5-3-13)23-11-8-18-24(19,20)15-6-7-16-17(12-15)22-10-9-21-16/h2-7,12,18H,8-11H2,1H3
InChIKeyBNLVQOUVYIBSJC-UHFFFAOYSA-N
XLogP2.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2951388) is N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccc(SCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is BNLVQOUVYIBSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-13-2-4-14(5-3-13)23-11-8-18-24(19,20)15-6-7-16-17(12-15)22-10-9-21-16/h2-7,12,18H,8-11H2,1H3.
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 365.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2951388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).