(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one

C15H17NO4S — CID 101064112

IUPAC(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@H]3CCCC=C[C@H]32)cc1
InChIInChI=1S/C15H17NO4S/c1-11-7-9-12(10-8-11)21(18,19)16-13-5-3-2-4-6-14(13)20-15(16)17/h3,5,7-10,13-14H,2,4,6H2,1H3/t13-,14+/m1/s1
InChIKeyKABKAYHHPDUVSK-KGLIPLIRSA-N
MW307.37 g/mol
LogP2.61
Rot. Bonds2

About (3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one

(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 101064112) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is (3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
PubChem CID101064112
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)O[C@H]3CCCC=C[C@H]32)cc1
InChIInChI=1S/C15H17NO4S/c1-11-7-9-12(10-8-11)21(18,19)16-13-5-3-2-4-6-14(13)20-15(16)17/h3,5,7-10,13-14H,2,4,6H2,1H3/t13-,14+/m1/s1
InChIKeyKABKAYHHPDUVSK-KGLIPLIRSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.61
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

(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11098356
(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 102263590
1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole
CID 135007622
(4S,5R)-5-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 101220474
(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 135042515
N-cyclohex-2-en-1-yl-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 71084250
[(1S)-cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 101100496
(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177624
(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
CID 102048950
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine
CID 101470149
(4S,5S)-4-ethenyl-3-(4-methylphenyl)sulfonyl-5-propyl-1,3-oxazolidin-2-one
CID 15177618

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one (CID 101064112) is (3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)O[C@H]3CCCC=C[C@H]32)cc1.
What is the InChIKey of (3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is KABKAYHHPDUVSK-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-11-7-9-12(10-8-11)21(18,19)16-13-5-3-2-4-6-14(13)20-15(16)17/h3,5,7-10,13-14H,2,4,6H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one?
(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 307.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 101064112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).