4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide

C26H26BrNO2S — CID 167480828

IUPAC4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide
SMILESO=S(NC1CCOC(C2c3ccccc3CCc3ccccc32)C1)c1ccc(Br)cc1
InChIInChI=1S/C26H26BrNO2S/c27-20-11-13-22(14-12-20)31(29)28-21-15-16-30-25(17-21)26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-14,21,25-26,28H,9-10,15-17H2
InChIKeyUIMVJTFPANLFIS-UHFFFAOYSA-N
MW496.47 g/mol
LogP5.54
Rot. Bonds4

About 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide

4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide (PubChem CID 167480828) has the molecular formula C26H26BrNO2S and a molecular weight of 496.47 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide
PubChem CID167480828
Molecular FormulaC26H26BrNO2S
Molecular Weight496.47 g/mol
Exact Mass495.09
IUPAC Name4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide
SMILESO=S(NC1CCOC(C2c3ccccc3CCc3ccccc32)C1)c1ccc(Br)cc1
InChIInChI=1S/C26H26BrNO2S/c27-20-11-13-22(14-12-20)31(29)28-21-15-16-30-25(17-21)26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-14,21,25-26,28H,9-10,15-17H2
InChIKeyUIMVJTFPANLFIS-UHFFFAOYSA-N
XLogP5.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide with MolForge

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Related Compounds

N-[(4S)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 167480932
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine
CID 167480879
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxane
CID 167480833
4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide
CID 137467503
N-(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)-2-methyloxan-4-amine
CID 103931801
4-bromo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450710
4-amino-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-3-ol
CID 167480908
(2R)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]oxolane
CID 11550131
N-[(4-bromophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 86955694
2-(3-bromophenyl)sulfinyl-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64658968
2-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)oxan-4-amine
CID 154746055
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788898

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide?
The IUPAC name of 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide (CID 167480828) is 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide.
What is the SMILES notation for 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide?
The canonical SMILES for 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide is O=S(NC1CCOC(C2c3ccccc3CCc3ccccc32)C1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide?
The InChIKey is UIMVJTFPANLFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO2S/c27-20-11-13-22(14-12-20)31(29)28-21-15-16-30-25(17-21)26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-14,21,25-26,28H,9-10,15-17H2.
What are the key properties of 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide?
4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide has a molecular weight of 496.47 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]benzenesulfinamide is sourced from PubChem (CID 167480828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).