4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane

C18H22N2O3S — CID 102604233

IUPAC4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane
SMILESCc1ccc(CC2COCCN(S(=O)(=O)c3ccccc3)C2)nc1
InChIInChI=1S/C18H22N2O3S/c1-15-7-8-17(19-12-15)11-16-13-20(9-10-23-14-16)24(21,22)18-5-3-2-4-6-18/h2-8,12,16H,9-11,13-14H2,1H3
InChIKeyRVVUCDRSULBHTE-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.27
Rot. Bonds4

About 4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane

4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane (PubChem CID 102604233) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane
PubChem CID102604233
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane
SMILESCc1ccc(CC2COCCN(S(=O)(=O)c3ccccc3)C2)nc1
InChIInChI=1S/C18H22N2O3S/c1-15-7-8-17(19-12-15)11-16-13-20(9-10-23-14-16)24(21,22)18-5-3-2-4-6-18/h2-8,12,16H,9-11,13-14H2,1H3
InChIKeyRVVUCDRSULBHTE-UHFFFAOYSA-N
XLogP2.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane?
The IUPAC name of 4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane (CID 102604233) is 4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane?
The canonical SMILES for 4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane is Cc1ccc(CC2COCCN(S(=O)(=O)c3ccccc3)C2)nc1.
What is the InChIKey of 4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane?
The InChIKey is RVVUCDRSULBHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-15-7-8-17(19-12-15)11-16-13-20(9-10-23-14-16)24(21,22)18-5-3-2-4-6-18/h2-8,12,16H,9-11,13-14H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane?
4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane has a molecular weight of 346.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-[(5-methyl-2-pyridinyl)methyl]-1,4-oxazepane is sourced from PubChem (CID 102604233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).