2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione

C23H17ClFN3O5S — CID 118164907

IUPAC2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione
SMILESNc1cc(Cl)c2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CN1C(=O)c3ccccc3C1=O)O2
InChIInChI=1S/C23H17ClFN3O5S/c24-19-9-14(26)10-20-21(19)33-15(11-27-22(29)17-3-1-2-4-18(17)23(27)30)12-28(20)34(31,32)16-7-5-13(25)6-8-16/h1-10,15H,11-12,26H2/t15-/m0/s1
InChIKeyKTGWYSJVNAPHEI-HNNXBMFYSA-N
MW501.92 g/mol
LogP3.31
Rot. Bonds4

About 2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione

2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 118164907) has the molecular formula C23H17ClFN3O5S and a molecular weight of 501.92 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione
PubChem CID118164907
Molecular FormulaC23H17ClFN3O5S
Molecular Weight501.92 g/mol
Exact Mass501.06
IUPAC Name2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione
SMILESNc1cc(Cl)c2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CN1C(=O)c3ccccc3C1=O)O2
InChIInChI=1S/C23H17ClFN3O5S/c24-19-9-14(26)10-20-21(19)33-15(11-27-22(29)17-3-1-2-4-18(17)23(27)30)12-28(20)34(31,32)16-7-5-13(25)6-8-16/h1-10,15H,11-12,26H2/t15-/m0/s1
InChIKeyKTGWYSJVNAPHEI-HNNXBMFYSA-N
XLogP3.31
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione (CID 118164907) is 2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione is Nc1cc(Cl)c2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CN1C(=O)c3ccccc3C1=O)O2.
What is the InChIKey of 2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is KTGWYSJVNAPHEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H17ClFN3O5S/c24-19-9-14(26)10-20-21(19)33-15(11-27-22(29)17-3-1-2-4-18(17)23(27)30)12-28(20)34(31,32)16-7-5-13(25)6-8-16/h1-10,15H,11-12,26H2/t15-/m0/s1.
What are the key properties of 2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione?
2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 501.92 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118164907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).