6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine

C19H21ClFN3O3S — CID 22557220

IUPAC6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCN(c2cc(Cl)cc3c2OCCN3S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H21ClFN3O3S/c1-22-6-8-23(9-7-22)16-12-14(20)13-17-19(16)27-11-10-24(17)28(25,26)18-5-3-2-4-15(18)21/h2-5,12-13H,6-11H2,1H3
InChIKeyVTWCIUBZOMDCJN-UHFFFAOYSA-N
MW425.91 g/mol
LogP2.82
Rot. Bonds3

About 6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine

6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 22557220) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is 6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine
PubChem CID22557220
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC Name6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCN(c2cc(Cl)cc3c2OCCN3S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H21ClFN3O3S/c1-22-6-8-23(9-7-22)16-12-14(20)13-17-19(16)27-11-10-24(17)28(25,26)18-5-3-2-4-15(18)21/h2-5,12-13H,6-11H2,1H3
InChIKeyVTWCIUBZOMDCJN-UHFFFAOYSA-N
XLogP2.82
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine (CID 22557220) is 6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine is CN1CCN(c2cc(Cl)cc3c2OCCN3S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is VTWCIUBZOMDCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S/c1-22-6-8-23(9-7-22)16-12-14(20)13-17-19(16)27-11-10-24(17)28(25,26)18-5-3-2-4-15(18)21/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine?
6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 425.91 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 22557220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).