1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine

C20H20BrNO2S — CID 129012313

IUPAC1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(Br)cc21)N(C)C
InChIInChI=1S/C20H20BrNO2S/c1-12(22(2)3)10-17-16-11-13(21)8-9-14(16)20-19(17)15-6-4-5-7-18(15)25(20,23)24/h4-9,11-12,20H,10H2,1-3H3
InChIKeyBEONVJKZOMPNQM-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.54
Rot. Bonds3

About 1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine

1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (PubChem CID 129012313) has the molecular formula C20H20BrNO2S and a molecular weight of 418.36 g/mol. Its IUPAC name is 1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
PubChem CID129012313
Molecular FormulaC20H20BrNO2S
Molecular Weight418.36 g/mol
Exact Mass417.04
IUPAC Name1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(Br)cc21)N(C)C
InChIInChI=1S/C20H20BrNO2S/c1-12(22(2)3)10-17-16-11-13(21)8-9-14(16)20-19(17)15-6-4-5-7-18(15)25(20,23)24/h4-9,11-12,20H,10H2,1-3H3
InChIKeyBEONVJKZOMPNQM-UHFFFAOYSA-N
XLogP4.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(2-N,N-Dimethylaminoethyl)-2-fluorobenzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (7)
CID 129012307
10-[(2-N,N-Dimethylamino-2-methyl)ethyl]-2-fluorobenzo[d]isothiazolo[3,2-a] indol-S,S-dioxide (8)
CID 129012308
10-(2-N,N-Dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (6)
CID 129012306
10-[(2-N,N-Dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (11)
CID 129012311
3-(Benzenesulfonyl)-3-(4-bromophenyl)-1-methylpyrrolidine
CID 170051181
2-[3-(2-bromophenyl)sulfonyl-2,6-dimethyl-3H-inden-1-yl]-N,N-dimethylethanamine
CID 11647724
2-(3-Bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 65017750
2-(4-Bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 65018017

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (CID 129012313) is 1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is CC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(Br)cc21)N(C)C.
What is the InChIKey of 1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The InChIKey is BEONVJKZOMPNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2S/c1-12(22(2)3)10-17-16-11-13(21)8-9-14(16)20-19(17)15-6-4-5-7-18(15)25(20,23)24/h4-9,11-12,20H,10H2,1-3H3.
What are the key properties of 1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine has a molecular weight of 418.36 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 129012313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).