4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride

C18H22Cl2FN3O3S — CID 90488993

IUPAC4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride
SMILESCl.Cl.O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H20FN3O3S.2ClH/c19-14-4-1-2-7-17(14)26(23,24)22-12-13-25-18-15(5-3-6-16(18)22)21-10-8-20-9-11-21;;/h1-7,20H,8-13H2;2*1H
InChIKeySNXURKRGPYXWRN-UHFFFAOYSA-N
MW450.36 g/mol
LogP2.67
Rot. Bonds3

About 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride

4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride (PubChem CID 90488993) has the molecular formula C18H22Cl2FN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride.

Molecular Properties

Compound Name4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride
PubChem CID90488993
Molecular FormulaC18H22Cl2FN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.07
IUPAC Name4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride
SMILESCl.Cl.O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H20FN3O3S.2ClH/c19-14-4-1-2-7-17(14)26(23,24)22-12-13-25-18-15(5-3-6-16(18)22)21-10-8-20-9-11-21;;/h1-7,20H,8-13H2;2*1H
InChIKeySNXURKRGPYXWRN-UHFFFAOYSA-N
XLogP2.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride?
The IUPAC name of 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride (CID 90488993) is 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride.
What is the SMILES notation for 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride?
The canonical SMILES for 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride is Cl.Cl.O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21.
What is the InChIKey of 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride?
The InChIKey is SNXURKRGPYXWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S.2ClH/c19-14-4-1-2-7-17(14)26(23,24)22-12-13-25-18-15(5-3-6-16(18)22)21-10-8-20-9-11-21;;/h1-7,20H,8-13H2;2*1H.
What are the key properties of 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride?
4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride has a molecular weight of 450.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride is sourced from PubChem (CID 90488993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).