(3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one

C16H19NO3S — CID 135024001

IUPAC(3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]2C(=O)CCC[C@H]12
InChIInChI=1S/C16H19NO3S/c1-11-6-8-13(9-7-11)21(19,20)17-10-12(2)14-4-3-5-15(18)16(14)17/h6-9,14,16H,2-5,10H2,1H3/t14-,16+/m1/s1
InChIKeyOGQFKKMAXHLNAN-ZBFHGGJFSA-N
MW305.40 g/mol
LogP2.29
Rot. Bonds2

About (3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one

(3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one (PubChem CID 135024001) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one.

Molecular Properties

Compound Name(3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one
PubChem CID135024001
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]2C(=O)CCC[C@H]12
InChIInChI=1S/C16H19NO3S/c1-11-6-8-13(9-7-11)21(19,20)17-10-12(2)14-4-3-5-15(18)16(14)17/h6-9,14,16H,2-5,10H2,1H3/t14-,16+/m1/s1
InChIKeyOGQFKKMAXHLNAN-ZBFHGGJFSA-N
XLogP2.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[(3S)-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 25011219
1-[(3S)-2-dodecyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 25011241
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
(3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide
CID 11143314
N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
CID 12997090
(3aR,7aR)-1-(4-methylphenyl)sulfonyl-3-trimethylsilyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 15474987
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
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N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]oct-4-enyl]benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one?
The IUPAC name of (3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one (CID 135024001) is (3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one.
What is the SMILES notation for (3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one?
The canonical SMILES for (3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one is C=C1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]2C(=O)CCC[C@H]12.
What is the InChIKey of (3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one?
The InChIKey is OGQFKKMAXHLNAN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-6-8-13(9-7-11)21(19,20)17-10-12(2)14-4-3-5-15(18)16(14)17/h6-9,14,16H,2-5,10H2,1H3/t14-,16+/m1/s1.
What are the key properties of (3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one?
(3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one has a molecular weight of 305.40 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-methylidene-1-(4-methylphenyl)sulfonyl-2,3a,4,5,6,7a-hexahydroindol-7-one is sourced from PubChem (CID 135024001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).