4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid

C20H21ClF3N3O5S — CID 172818263

IUPAC4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccc(Cl)cc1)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H20ClN3O3S.C2HF3O2/c19-14-4-6-15(7-5-14)26(23,24)22-12-13-25-18-16(2-1-3-17(18)22)21-10-8-20-9-11-21;3-2(4,5)1(6)7/h1-7,20H,8-13H2;(H,6,7)
InChIKeyTWDDHVDKKOSZIO-UHFFFAOYSA-N
MW507.92 g/mol
LogP2.97
Rot. Bonds3

About 4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid

4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid (PubChem CID 172818263) has the molecular formula C20H21ClF3N3O5S and a molecular weight of 507.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid
PubChem CID172818263
Molecular FormulaC20H21ClF3N3O5S
Molecular Weight507.92 g/mol
Exact Mass507.08
IUPAC Name4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccc(Cl)cc1)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H20ClN3O3S.C2HF3O2/c19-14-4-6-15(7-5-14)26(23,24)22-12-13-25-18-16(2-1-3-17(18)22)21-10-8-20-9-11-21;3-2(4,5)1(6)7/h1-7,20H,8-13H2;(H,6,7)
InChIKeyTWDDHVDKKOSZIO-UHFFFAOYSA-N
XLogP2.97
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.92
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid (CID 172818263) is 4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccc(Cl)cc1)N1CCOc2c(N3CCNCC3)cccc21.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid?
The InChIKey is TWDDHVDKKOSZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S.C2HF3O2/c19-14-4-6-15(7-5-14)26(23,24)22-12-13-25-18-16(2-1-3-17(18)22)21-10-8-20-9-11-21;3-2(4,5)1(6)7/h1-7,20H,8-13H2;(H,6,7).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid?
4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid has a molecular weight of 507.92 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172818263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).