N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C19H18N2O4S2 — CID 3236821

IUPACN-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O4S2/c22-27(23,16-6-7-17-18(12-16)25-11-10-24-17)20-9-8-15-13-26-19(21-15)14-4-2-1-3-5-14/h1-7,12-13,20H,8-11H2
InChIKeyXBFOVYYRPDFWGH-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.10
Rot. Bonds6

About N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 3236821) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID3236821
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC NameN-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O4S2/c22-27(23,16-6-7-17-18(12-16)25-11-10-24-17)20-9-8-15-13-26-19(21-15)14-4-2-1-3-5-14/h1-7,12-13,20H,8-11H2
InChIKeyXBFOVYYRPDFWGH-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]ethanesulfonamide
CID 7119083
N-(2-(2-(3,4-dimethoxyphenyl)thiazol-4-yl)ethyl)propane-1-sulfonamide
CID 7119084
N-[1-[4-(4-methylphenyl)-2-thiazolyl]-4-piperidinyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
CID 650250
N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3240548
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3242238
2,5-dimethoxy-N-((2-phenylthiazol-4-yl)methyl)benzenesulfonamide
CID 3244156
3,4-Dimethoxy-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-YL)ethyl]benzene-1-sulfonamide
CID 7202338
N-{2-[2-(4-Fluorophenyl)-1,3-thiazol-4-YL]ethyl}-4-methoxybenzene-1-sulfonamide
CID 7522037
3-Fluoro-N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-YL]ethyl}-4-methoxybenzene-1-sulfonamide
CID 7522047
3,4-dimethoxy-N-[[2-(4-methoxyphenyl)-4-thiazolyl]methyl]benzenesulfonamide
CID 9550483
N-(2-(2-(4-(trifluoromethyl)phenyl)thiazol-4-yl)ethyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-sulfonamide
CID 9551573
4-butoxy-N-{[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl}benzene-1-sulfonamide
CID 16012494

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 3236821) is N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is XBFOVYYRPDFWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c22-27(23,16-6-7-17-18(12-16)25-11-10-24-17)20-9-8-15-13-26-19(21-15)14-4-2-1-3-5-14/h1-7,12-13,20H,8-11H2.
What are the key properties of N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 402.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 3236821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).