1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one

C27H25ClFNO4S — CID 160965888

IUPAC1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one
SMILESC=CCC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C)c2)c2cc(-c3cccc(F)c3Cl)ccc2O1
InChIInChI=1S/C27H25ClFNO4S/c1-3-6-20(31)12-13-21-17-30(35(32,33)22-8-4-7-18(2)15-22)25-16-19(11-14-26(25)34-21)23-9-5-10-24(29)27(23)28/h3-5,7-11,14-16,21H,1,6,12-13,17H2,2H3/t21-/m0/s1
InChIKeySXPPRCGHRLQGOF-NRFANRHFSA-N
MW514.02 g/mol
LogP6.34
Rot. Bonds8

About 1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one

1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one (PubChem CID 160965888) has the molecular formula C27H25ClFNO4S and a molecular weight of 514.02 g/mol. Its IUPAC name is 1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one.

Molecular Properties

Compound Name1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one
PubChem CID160965888
Molecular FormulaC27H25ClFNO4S
Molecular Weight514.02 g/mol
Exact Mass513.12
IUPAC Name1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one
SMILESC=CCC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C)c2)c2cc(-c3cccc(F)c3Cl)ccc2O1
InChIInChI=1S/C27H25ClFNO4S/c1-3-6-20(31)12-13-21-17-30(35(32,33)22-8-4-7-18(2)15-22)25-16-19(11-14-26(25)34-21)23-9-5-10-24(29)27(23)28/h3-5,7-11,14-16,21H,1,6,12-13,17H2,2H3/t21-/m0/s1
InChIKeySXPPRCGHRLQGOF-NRFANRHFSA-N
XLogP6.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one
CID 146738797
5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide
CID 158650668
1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one
CID 147242970
3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 160774413
7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid
CID 159620894
1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid
CID 161270223
methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 159417250
3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 159678470
3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 147998771
3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 148798814
3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 134266032
1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one
CID 159173354

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one?
The IUPAC name of 1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one (CID 160965888) is 1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one.
What is the SMILES notation for 1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one?
The canonical SMILES for 1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one is C=CCC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C)c2)c2cc(-c3cccc(F)c3Cl)ccc2O1.
What is the InChIKey of 1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one?
The InChIKey is SXPPRCGHRLQGOF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25ClFNO4S/c1-3-6-20(31)12-13-21-17-30(35(32,33)22-8-4-7-18(2)15-22)25-16-19(11-14-26(25)34-21)23-9-5-10-24(29)27(23)28/h3-5,7-11,14-16,21H,1,6,12-13,17H2,2H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one?
1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one has a molecular weight of 514.02 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one is sourced from PubChem (CID 160965888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).