2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol

C20H31NO3SSi — CID 102078815

IUPAC2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CC3C(C(C)(C)O)C3(/C=C\[Si](C)(C)C)C2)cc1
InChIInChI=1S/C20H31NO3SSi/c1-15-7-9-16(10-8-15)25(23,24)21-13-17-18(19(2,3)22)20(17,14-21)11-12-26(4,5)6/h7-12,17-18,22H,13-14H2,1-6H3/b12-11-
InChIKeyORXDNQUYYLREGU-QXMHVHEDSA-N
MW393.63 g/mol
LogP3.44
Rot. Bonds5

About 2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol

2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol (PubChem CID 102078815) has the molecular formula C20H31NO3SSi and a molecular weight of 393.63 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol
PubChem CID102078815
Molecular FormulaC20H31NO3SSi
Molecular Weight393.63 g/mol
Exact Mass393.18
IUPAC Name2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CC3C(C(C)(C)O)C3(/C=C\[Si](C)(C)C)C2)cc1
InChIInChI=1S/C20H31NO3SSi/c1-15-7-9-16(10-8-15)25(23,24)21-13-17-18(19(2,3)22)20(17,14-21)11-12-26(4,5)6/h7-12,17-18,22H,13-14H2,1-6H3/b12-11-
InChIKeyORXDNQUYYLREGU-QXMHVHEDSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.63
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
trimethyl-[(Z)-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-1-yl]ethenyl]silane
CID 102078814
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol?
The IUPAC name of 2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol (CID 102078815) is 2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol?
The canonical SMILES for 2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol is Cc1ccc(S(=O)(=O)N2CC3C(C(C)(C)O)C3(/C=C\[Si](C)(C)C)C2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol?
The InChIKey is ORXDNQUYYLREGU-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H31NO3SSi/c1-15-7-9-16(10-8-15)25(23,24)21-13-17-18(19(2,3)22)20(17,14-21)11-12-26(4,5)6/h7-12,17-18,22H,13-14H2,1-6H3/b12-11-.
What are the key properties of 2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol?
2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol has a molecular weight of 393.63 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-ol is sourced from PubChem (CID 102078815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).