[10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane

C20H22BrNO2SSn — CID 177434299

IUPAC[10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane
SMILESCc1ccc(S(=O)(=O)N2C3C(Br)=C([Sn](C)(C)C)C2c2ccccc23)cc1
InChIInChI=1S/C17H13BrNO2S.3CH3.Sn/c1-11-6-8-12(9-7-11)22(20,21)19-16-10-15(18)17(19)14-5-3-2-4-13(14)16;;;;/h2-9,16-17H,1H3;3*1H3;
InChIKeyHCLYCXQVRLZNOA-UHFFFAOYSA-N
MW539.08 g/mol
LogP5.32
Rot. Bonds3

About [10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane

[10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane (PubChem CID 177434299) has the molecular formula C20H22BrNO2SSn and a molecular weight of 539.08 g/mol. Its IUPAC name is [10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane.

Molecular Properties

Compound Name[10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane
PubChem CID177434299
Molecular FormulaC20H22BrNO2SSn
Molecular Weight539.08 g/mol
Exact Mass538.96
IUPAC Name[10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane
SMILESCc1ccc(S(=O)(=O)N2C3C(Br)=C([Sn](C)(C)C)C2c2ccccc23)cc1
InChIInChI=1S/C17H13BrNO2S.3CH3.Sn/c1-11-6-8-12(9-7-11)22(20,21)19-16-10-15(18)17(19)14-5-3-2-4-13(14)16;;;;/h2-9,16-17H,1H3;3*1H3;
InChIKeyHCLYCXQVRLZNOA-UHFFFAOYSA-N
XLogP5.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
(1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione
CID 11216248
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 15257948
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine
CID 101070988
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970

Frequently Asked Questions

What is the IUPAC name of [10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane?
The IUPAC name of [10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane (CID 177434299) is [10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane.
What is the SMILES notation for [10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane?
The canonical SMILES for [10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane is Cc1ccc(S(=O)(=O)N2C3C(Br)=C([Sn](C)(C)C)C2c2ccccc23)cc1.
What is the InChIKey of [10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane?
The InChIKey is HCLYCXQVRLZNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrNO2S.3CH3.Sn/c1-11-6-8-12(9-7-11)22(20,21)19-16-10-15(18)17(19)14-5-3-2-4-13(14)16;;;;/h2-9,16-17H,1H3;3*1H3;.
What are the key properties of [10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane?
[10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane has a molecular weight of 539.08 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane is sourced from PubChem (CID 177434299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).