6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

C19H21ClFN3O3S — CID 20765668

IUPAC6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C19H21ClFN3O3S/c1-13-2-3-15(21)12-18(13)28(25,26)24-8-9-27-19-16(10-14(20)11-17(19)24)23-6-4-22-5-7-23/h2-3,10-12,22H,4-9H2,1H3
InChIKeyJPTJJZCZKZDYTP-UHFFFAOYSA-N
MW425.91 g/mol
LogP2.78
Rot. Bonds3

About 6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 20765668) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is 6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID20765668
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC Name6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C19H21ClFN3O3S/c1-13-2-3-15(21)12-18(13)28(25,26)24-8-9-27-19-16(10-14(20)11-17(19)24)23-6-4-22-5-7-23/h2-3,10-12,22H,4-9H2,1H3
InChIKeyJPTJJZCZKZDYTP-UHFFFAOYSA-N
XLogP2.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 20765668) is 6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is Cc1ccc(F)cc1S(=O)(=O)N1CCOc2c(N3CCNCC3)cc(Cl)cc21.
What is the InChIKey of 6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JPTJJZCZKZDYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S/c1-13-2-3-15(21)12-18(13)28(25,26)24-8-9-27-19-16(10-14(20)11-17(19)24)23-6-4-22-5-7-23/h2-3,10-12,22H,4-9H2,1H3.
What are the key properties of 6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 425.91 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 20765668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).