(3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one

C17H14BrNO5S — CID 122387375

IUPAC(3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)OC[C@@]23Oc2ccccc2[C@@H]3Br)cc1
InChIInChI=1S/C17H14BrNO5S/c1-11-6-8-12(9-7-11)25(21,22)19-16(20)23-10-17(19)15(18)13-4-2-3-5-14(13)24-17/h2-9,15H,10H2,1H3/t15-,17-/m0/s1
InChIKeySOYHNBJJUOXFPP-RDJZCZTQSA-N
MW424.27 g/mol
LogP3.36
Rot. Bonds2

About (3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one

(3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one (PubChem CID 122387375) has the molecular formula C17H14BrNO5S and a molecular weight of 424.27 g/mol. Its IUPAC name is (3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one.

Molecular Properties

Compound Name(3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one
PubChem CID122387375
Molecular FormulaC17H14BrNO5S
Molecular Weight424.27 g/mol
Exact Mass422.98
IUPAC Name(3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)OC[C@@]23Oc2ccccc2[C@@H]3Br)cc1
InChIInChI=1S/C17H14BrNO5S/c1-11-6-8-12(9-7-11)25(21,22)19-16(20)23-10-17(19)15(18)13-4-2-3-5-14(13)24-17/h2-9,15H,10H2,1H3/t15-,17-/m0/s1
InChIKeySOYHNBJJUOXFPP-RDJZCZTQSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649231
9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 12006048
(4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one
CID 177411910
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 12006018
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
[10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane
CID 177434299
1'-(4-methylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260663
(3S)-1-(4-methylphenyl)sulfonyl-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
CID 125077453
(3S)-1-(4-methylphenyl)sulfonyl-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]piperidine-3-carboxamide
CID 125077452

Frequently Asked Questions

What is the IUPAC name of (3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one?
The IUPAC name of (3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one (CID 122387375) is (3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one.
What is the SMILES notation for (3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one?
The canonical SMILES for (3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one is Cc1ccc(S(=O)(=O)N2C(=O)OC[C@@]23Oc2ccccc2[C@@H]3Br)cc1.
What is the InChIKey of (3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one?
The InChIKey is SOYHNBJJUOXFPP-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H14BrNO5S/c1-11-6-8-12(9-7-11)25(21,22)19-16(20)23-10-17(19)15(18)13-4-2-3-5-14(13)24-17/h2-9,15H,10H2,1H3/t15-,17-/m0/s1.
What are the key properties of (3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one?
(3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one has a molecular weight of 424.27 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one is sourced from PubChem (CID 122387375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).