6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine

C19H21FN2O3S — CID 137484890

IUPAC6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)N(C1CCNCC1F)CCO2
InChIInChI=1S/C19H21FN2O3S/c20-16-13-21-9-8-17(16)22-10-11-25-19-7-6-15(12-18(19)22)26(23,24)14-4-2-1-3-5-14/h1-7,12,16-17,21H,8-11,13H2
InChIKeyFKNKIZLBPQVPGK-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.42
Rot. Bonds3

About 6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine

6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 137484890) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine
PubChem CID137484890
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)N(C1CCNCC1F)CCO2
InChIInChI=1S/C19H21FN2O3S/c20-16-13-21-9-8-17(16)22-10-11-25-19-7-6-15(12-18(19)22)26(23,24)14-4-2-1-3-5-14/h1-7,12,16-17,21H,8-11,13H2
InChIKeyFKNKIZLBPQVPGK-UHFFFAOYSA-N
XLogP2.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine (CID 137484890) is 6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1ccccc1)c1ccc2c(c1)N(C1CCNCC1F)CCO2.
What is the InChIKey of 6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FKNKIZLBPQVPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c20-16-13-21-9-8-17(16)22-10-11-25-19-7-6-15(12-18(19)22)26(23,24)14-4-2-1-3-5-14/h1-7,12,16-17,21H,8-11,13H2.
What are the key properties of 6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine?
6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 376.45 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 137484890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).