N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H17NO4S2 — CID 2897360

IUPACN-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCSc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO4S2/c18-23(19,17-8-11-22-13-4-2-1-3-5-13)14-6-7-15-16(12-14)21-10-9-20-15/h1-7,12,17H,8-11H2
InChIKeyOBZNAANSAZGDTH-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.53
Rot. Bonds6

About N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2897360) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2897360
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC NameN-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCSc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO4S2/c18-23(19,17-8-11-22-13-4-2-1-3-5-13)14-6-7-15-16(12-14)21-10-9-20-15/h1-7,12,17H,8-11H2
InChIKeyOBZNAANSAZGDTH-UHFFFAOYSA-N
XLogP2.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.53
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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Related Compounds

(7-Benzenesulfonyl-2,3-dihydro-benzo[1,4]dioxin-2(R)-ylmethyl)-methyl-amine
CID 11652654
N-[2-(4-chlorophenyl)sulfanylethyl]-3,4-dimethoxybenzenesulfonamide
CID 2043339
1-(Benzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 25243713
1-(2,6-Difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 25243738
4-(2,6-Difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 25243744
N-[4-[(2,6-difluorophenyl)sulfonylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243776
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-azetidinyl]methyl]-2,6-difluorobenzenesulfonamide
CID 25243778
N-[[1-(2,6-difluorophenyl)sulfonyl-3-azetidinyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243779
N-[3-[(2,6-difluorophenyl)sulfonylamino]propyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243781
N-[5-[(2,6-difluorophenyl)sulfonylamino]pentyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243782
N-[2-[(2,6-difluorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243784
N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 25243786

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2897360) is N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCSc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is OBZNAANSAZGDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c18-23(19,17-8-11-22-13-4-2-1-3-5-13)14-6-7-15-16(12-14)21-10-9-20-15/h1-7,12,17H,8-11H2.
What are the key properties of N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 351.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2897360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).