N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C19H18N2O4S2 — CID 110222207

IUPACN-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC(Cc1ccsc1)c1ccccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O4S2/c22-27(23,15-4-5-18-19(12-15)25-9-8-24-18)21-17(11-14-6-10-26-13-14)16-3-1-2-7-20-16/h1-7,10,12-13,17,21H,8-9,11H2
InChIKeyGIPFQQHLXWZCIO-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.18
Rot. Bonds6

About N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 110222207) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID110222207
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC NameN-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC(Cc1ccsc1)c1ccccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O4S2/c22-27(23,15-4-5-18-19(12-15)25-9-8-24-18)21-17(11-14-6-10-26-13-14)16-3-1-2-7-20-16/h1-7,10,12-13,17,21H,8-9,11H2
InChIKeyGIPFQQHLXWZCIO-UHFFFAOYSA-N
XLogP3.18
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-pyridin-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26943769
2-oxo-3-propan-2-yl-N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-1,3-benzoxazole-6-sulfonamide
CID 110222210
N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 38256835
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
3-methyl-N-[(1R)-1-(5-methyl-2-pyridinyl)-2-thiophen-3-ylethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92559124
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide
CID 56728493
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 159559322
N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42509464
N-[(S)-phenyl(thieno[2,3-b]pyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193241

Frequently Asked Questions

What is the IUPAC name of N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 110222207) is N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC(Cc1ccsc1)c1ccccn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is GIPFQQHLXWZCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c22-27(23,15-4-5-18-19(12-15)25-9-8-24-18)21-17(11-14-6-10-26-13-14)16-3-1-2-7-20-16/h1-7,10,12-13,17,21H,8-9,11H2.
What are the key properties of N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 402.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyridin-2-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 110222207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).