3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane

C26H27NO3S — CID 46214592

IUPAC3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2CC3(c4ccccc4)CC3(c3occ4c3CCCC4)C2)cc1
InChIInChI=1S/C26H27NO3S/c1-19-11-13-22(14-12-19)31(28,29)27-17-25(21-8-3-2-4-9-21)16-26(25,18-27)24-23-10-6-5-7-20(23)15-30-24/h2-4,8-9,11-15H,5-7,10,16-18H2,1H3
InChIKeyOMCTXJLEHIQLKN-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.75
Rot. Bonds4

About 3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane

3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 46214592) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID46214592
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2CC3(c4ccccc4)CC3(c3occ4c3CCCC4)C2)cc1
InChIInChI=1S/C26H27NO3S/c1-19-11-13-22(14-12-19)31(28,29)27-17-25(21-8-3-2-4-9-21)16-26(25,18-27)24-23-10-6-5-7-20(23)15-30-24/h2-4,8-9,11-15H,5-7,10,16-18H2,1H3
InChIKeyOMCTXJLEHIQLKN-UHFFFAOYSA-N
XLogP4.75
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine
CID 176730431
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 164674840
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
(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511083
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole
CID 10811912
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
1-(4-methylphenyl)sulfonyl-4-phenyl-4-(1-phenylethenyl)piperidine
CID 25147241

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane (CID 46214592) is 3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane is Cc1ccc(S(=O)(=O)N2CC3(c4ccccc4)CC3(c3occ4c3CCCC4)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is OMCTXJLEHIQLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-19-11-13-22(14-12-19)31(28,29)27-17-25(21-8-3-2-4-9-21)16-26(25,18-27)24-23-10-6-5-7-20(23)15-30-24/h2-4,8-9,11-15H,5-7,10,16-18H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane?
3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 433.57 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1-phenyl-5-(4,5,6,7-tetrahydro-2-benzofuran-1-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 46214592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).