N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H17N3O4S — CID 122264112

IUPACN-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCc1cc(C2CC2)ncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17N3O4S/c20-24(21,13-3-4-15-16(8-13)23-6-5-22-15)19-9-12-7-14(11-1-2-11)18-10-17-12/h3-4,7-8,10-11,19H,1-2,5-6,9H2
InChIKeyGVTFYVRPEBRLIA-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.60
Rot. Bonds5

About N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 122264112) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID122264112
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCc1cc(C2CC2)ncn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17N3O4S/c20-24(21,13-3-4-15-16(8-13)23-6-5-22-15)19-9-12-7-14(11-1-2-11)18-10-17-12/h3-4,7-8,10-11,19H,1-2,5-6,9H2
InChIKeyGVTFYVRPEBRLIA-UHFFFAOYSA-N
XLogP1.60
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122264128
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121139415
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47017062
N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71797597
N-(1,3-benzoxazol-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110785043
N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110318257
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35603405
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63299069
N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47203478
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 114694104

Frequently Asked Questions

What is the IUPAC name of N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 122264112) is N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCc1cc(C2CC2)ncn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is GVTFYVRPEBRLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-24(21,13-3-4-15-16(8-13)23-6-5-22-15)19-9-12-7-14(11-1-2-11)18-10-17-12/h3-4,7-8,10-11,19H,1-2,5-6,9H2.
What are the key properties of N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 347.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 122264112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).