4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine

C17H20N4O4S — CID 71795079

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine
SMILESCc1cncnc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H20N4O4S/c1-13-11-18-12-19-17(13)20-4-6-21(7-5-20)26(22,23)14-2-3-15-16(10-14)25-9-8-24-15/h2-3,10-12H,4-9H2,1H3
InChIKeyUKUZRZAZKXLUGK-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.07
Rot. Bonds3

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine (PubChem CID 71795079) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine
PubChem CID71795079
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine
SMILESCc1cncnc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H20N4O4S/c1-13-11-18-12-19-17(13)20-4-6-21(7-5-20)26(22,23)14-2-3-15-16(10-14)25-9-8-24-15/h2-3,10-12H,4-9H2,1H3
InChIKeyUKUZRZAZKXLUGK-UHFFFAOYSA-N
XLogP1.07
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine (CID 71795079) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine is Cc1cncnc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine?
The InChIKey is UKUZRZAZKXLUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-13-11-18-12-19-17(13)20-4-6-21(7-5-20)26(22,23)14-2-3-15-16(10-14)25-9-8-24-15/h2-3,10-12H,4-9H2,1H3.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine has a molecular weight of 376.44 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-5-methylpyrimidine is sourced from PubChem (CID 71795079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).