4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine

C20H24FN3O3S — CID 11407072

IUPAC4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine
SMILESCC1(C)CN(S(=O)(=O)c2ccccc2F)c2cccc(N3CCNCC3)c2O1
InChIInChI=1S/C20H24FN3O3S/c1-20(2)14-24(28(25,26)18-9-4-3-6-15(18)21)17-8-5-7-16(19(17)27-20)23-12-10-22-11-13-23/h3-9,22H,10-14H2,1-2H3
InChIKeyPSEGVLHGHDKSPC-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.60
Rot. Bonds3

About 4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine

4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine (PubChem CID 11407072) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine.

Molecular Properties

Compound Name4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine
PubChem CID11407072
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine
SMILESCC1(C)CN(S(=O)(=O)c2ccccc2F)c2cccc(N3CCNCC3)c2O1
InChIInChI=1S/C20H24FN3O3S/c1-20(2)14-24(28(25,26)18-9-4-3-6-15(18)21)17-8-5-7-16(19(17)27-20)23-12-10-22-11-13-23/h3-9,22H,10-14H2,1-2H3
InChIKeyPSEGVLHGHDKSPC-UHFFFAOYSA-N
XLogP2.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.60
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-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine?
The IUPAC name of 4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine (CID 11407072) is 4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine.
What is the SMILES notation for 4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine?
The canonical SMILES for 4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine is CC1(C)CN(S(=O)(=O)c2ccccc2F)c2cccc(N3CCNCC3)c2O1.
What is the InChIKey of 4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine?
The InChIKey is PSEGVLHGHDKSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-20(2)14-24(28(25,26)18-9-4-3-6-15(18)21)17-8-5-7-16(19(17)27-20)23-12-10-22-11-13-23/h3-9,22H,10-14H2,1-2H3.
What are the key properties of 4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine?
4-(2-fluorophenyl)sulfonyl-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine has a molecular weight of 405.50 g/mol, XLogP of 2.60, 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-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazine is sourced from PubChem (CID 11407072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).