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

C20H21ClF3N3O5S — CID 172700544

IUPAC4-(3-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)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H20ClN3O3S.C2HF3O2/c19-14-3-1-4-15(13-14)26(23,24)22-11-12-25-18-16(5-2-6-17(18)22)21-9-7-20-8-10-21;3-2(4,5)1(6)7/h1-6,13,20H,7-12H2;(H,6,7)
InChIKeyCXDFUXHHVOIUHB-UHFFFAOYSA-N
MW507.92 g/mol
LogP2.97
Rot. Bonds3

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

4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid (PubChem CID 172700544) has the molecular formula C20H21ClF3N3O5S and a molecular weight of 507.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid
PubChem CID172700544
Molecular FormulaC20H21ClF3N3O5S
Molecular Weight507.92 g/mol
Exact Mass507.08
IUPAC Name4-(3-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)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21
InChIInChI=1S/C18H20ClN3O3S.C2HF3O2/c19-14-3-1-4-15(13-14)26(23,24)22-11-12-25-18-16(5-2-6-17(18)22)21-9-7-20-8-10-21;3-2(4,5)1(6)7/h1-6,13,20H,7-12H2;(H,6,7)
InChIKeyCXDFUXHHVOIUHB-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-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid (CID 172700544) is 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-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)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21.
What is the InChIKey of 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid?
The InChIKey is CXDFUXHHVOIUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S.C2HF3O2/c19-14-3-1-4-15(13-14)26(23,24)22-11-12-25-18-16(5-2-6-17(18)22)21-9-7-20-8-10-21;3-2(4,5)1(6)7/h1-6,13,20H,7-12H2;(H,6,7).
What are the key properties of 4-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid?
4-(3-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-(3-chlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172700544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).