N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C15H17N3O6S — CID 122304201

IUPACN-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCOc1ncc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(OC)n1
InChIInChI=1S/C15H17N3O6S/c1-21-14-11(9-16-15(17-14)22-2)18-25(19,20)10-4-5-12-13(8-10)24-7-3-6-23-12/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyKYQAGBUULKZOGK-UHFFFAOYSA-N
MW367.38 g/mol
LogP1.46
Rot. Bonds5

About N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 122304201) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID122304201
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC NameN-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCOc1ncc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(OC)n1
InChIInChI=1S/C15H17N3O6S/c1-21-14-11(9-16-15(17-14)22-2)18-25(19,20)10-4-5-12-13(8-10)24-7-3-6-23-12/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyKYQAGBUULKZOGK-UHFFFAOYSA-N
XLogP1.46
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

N-(2,4-dimethoxypyrimidin-5-yl)-4-phenylbenzenesulfonamide
CID 122303990
N-(2-methoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 16836899
N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide
CID 122304240
N-(2,4-dimethoxypyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122304242
N-[4-(dimethylamino)-2-morpholin-4-ylpyrimidin-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 122320602
N-(5-chloro-2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938312
N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 24653999
N-(7-methoxyquinolin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279393
N-[4-(dimethylamino)-2-methoxypyrimidin-5-yl]-3,4-dimethoxybenzenesulfonamide
CID 122319346
N-[4-(dimethylamino)-2-methoxypyrimidin-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122319541
N-[(3-methoxy-2-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 123164663
N-[2-(dimethylamino)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71790233

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 122304201) is N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is COc1ncc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(OC)n1.
What is the InChIKey of N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is KYQAGBUULKZOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6S/c1-21-14-11(9-16-15(17-14)22-2)18-25(19,20)10-4-5-12-13(8-10)24-7-3-6-23-12/h4-5,8-9,18H,3,6-7H2,1-2H3.
What are the key properties of N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 367.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 122304201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).