2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione

C32H27Cl2FN4O5S — CID 160556255

IUPAC2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione
SMILESCCn1cc(S(=O)(=O)N2C[C@@H]([C@@H](C)N3C(=O)c4ccccc4C3=O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1
InChIInChI=1S/C32H27Cl2FN4O5S/c1-4-37-17-28(30(34)36-37)45(42,43)38-16-27(19(3)39-31(40)21-8-5-6-9-22(21)32(39)41)44-26-13-12-20(15-25(26)38)14-18(2)29-23(33)10-7-11-24(29)35/h5-15,17,19,27H,4,16H2,1-3H3/b18-14+/t19-,27+/m1/s1
InChIKeyQYSLEYUMKWHNGR-LLYGEHQPSA-N
MW669.56 g/mol
LogP6.55
Rot. Bonds7

About 2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione

2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 160556255) has the molecular formula C32H27Cl2FN4O5S and a molecular weight of 669.56 g/mol. Its IUPAC name is 2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID160556255
Molecular FormulaC32H27Cl2FN4O5S
Molecular Weight669.56 g/mol
Exact Mass668.11
IUPAC Name2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione
SMILESCCn1cc(S(=O)(=O)N2C[C@@H]([C@@H](C)N3C(=O)c4ccccc4C3=O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1
InChIInChI=1S/C32H27Cl2FN4O5S/c1-4-37-17-28(30(34)36-37)45(42,43)38-16-27(19(3)39-31(40)21-8-5-6-9-22(21)32(39)41)44-26-13-12-20(15-25(26)38)14-18(2)29-23(33)10-7-11-24(29)35/h5-15,17,19,27H,4,16H2,1-3H3/b18-14+/t19-,27+/m1/s1
InChIKeyQYSLEYUMKWHNGR-LLYGEHQPSA-N
XLogP6.55
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione (CID 160556255) is 2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione is CCn1cc(S(=O)(=O)N2C[C@@H]([C@@H](C)N3C(=O)c4ccccc4C3=O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)c(Cl)n1.
What is the InChIKey of 2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is QYSLEYUMKWHNGR-LLYGEHQPSA-N. The full InChI is InChI=1S/C32H27Cl2FN4O5S/c1-4-37-17-28(30(34)36-37)45(42,43)38-16-27(19(3)39-31(40)21-8-5-6-9-22(21)32(39)41)44-26-13-12-20(15-25(26)38)14-18(2)29-23(33)10-7-11-24(29)35/h5-15,17,19,27H,4,16H2,1-3H3/b18-14+/t19-,27+/m1/s1.
What are the key properties of 2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione?
2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 669.56 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 160556255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).