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

C16H16ClNO4S2 — CID 662403

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16ClNO4S2/c17-12-1-3-13(4-2-12)23-10-7-18-24(19,20)14-5-6-15-16(11-14)22-9-8-21-15/h1-6,11,18H,7-10H2
InChIKeyOSNXIJVJQKCUNM-UHFFFAOYSA-N
MW385.89 g/mol
LogP3.18
Rot. Bonds6

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

N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 662403) has the molecular formula C16H16ClNO4S2 and a molecular weight of 385.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID662403
Molecular FormulaC16H16ClNO4S2
Molecular Weight385.89 g/mol
Exact Mass385.02
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16ClNO4S2/c17-12-1-3-13(4-2-12)23-10-7-18-24(19,20)14-5-6-15-16(11-14)22-9-8-21-15/h1-6,11,18H,7-10H2
InChIKeyOSNXIJVJQKCUNM-UHFFFAOYSA-N
XLogP3.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.18
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-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 662403) is N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is OSNXIJVJQKCUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S2/c17-12-1-3-13(4-2-12)23-10-7-18-24(19,20)14-5-6-15-16(11-14)22-9-8-21-15/h1-6,11,18H,7-10H2.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 385.89 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 662403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).