N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H18N4O4S — CID 91968299

IUPACN-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18N4O4S/c21-25(22,13-3-4-14-15(9-13)24-8-7-23-14)19-12-10-17-16(18-11-12)20-5-1-2-6-20/h3-4,9-11,19H,1-2,5-8H2
InChIKeyOQMXFTKZRGKZGZ-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.65
Rot. Bonds4

About N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 91968299) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID91968299
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18N4O4S/c21-25(22,13-3-4-14-15(9-13)24-8-7-23-14)19-12-10-17-16(18-11-12)20-5-1-2-6-20/h3-4,9-11,19H,1-2,5-8H2
InChIKeyOQMXFTKZRGKZGZ-UHFFFAOYSA-N
XLogP1.65
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71790233
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110361647
N-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60791769
4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 122298411
3-fluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 91968227
N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113045406
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968636
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26843009
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
3-chloro-4-methoxy-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 71790196
N-(5-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110727348
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4783634

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 91968299) is N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is OQMXFTKZRGKZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-25(22,13-3-4-14-15(9-13)24-8-7-23-14)19-12-10-17-16(18-11-12)20-5-1-2-6-20/h3-4,9-11,19H,1-2,5-8H2.
What are the key properties of N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 362.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 91968299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).