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

C20H21NO2S — CID 129012311

IUPAC1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccccc21)N(C)C
InChIInChI=1S/C20H21NO2S/c1-13(21(2)3)12-17-14-8-4-5-9-15(14)20-19(17)16-10-6-7-11-18(16)24(20,22)23/h4-11,13,20H,12H2,1-3H3
InChIKeyNLKRVSHJFMIDKW-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.78
Rot. Bonds3

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

1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (PubChem CID 129012311) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
PubChem CID129012311
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccccc21)N(C)C
InChIInChI=1S/C20H21NO2S/c1-13(21(2)3)12-17-14-8-4-5-9-15(14)20-19(17)16-10-6-7-11-18(16)24(20,22)23/h4-11,13,20H,12H2,1-3H3
InChIKeyNLKRVSHJFMIDKW-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.78
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

(R)-1-[2-(4'-Cyclopentanesulfonyl-biphenyl-4-yl)-ethyl]-2-methyl-pyrrolidine
CID 24897021
(R)-1-[2-(4'-Ethanesulfonyl-biphenyl-4-yl)-ethyl]-2-methyl-pyrrolidine
CID 24900017
(R)-2-Methyl-1-{2-[4'-(propane-1-sulfonyl)-biphenyl-4-yl]-ethyl}-pyrrolidine
CID 24900020
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
(R)-2-Methyl-1-{2-[4'-(propane-2-sulfonyl)-biphenyl-4-yl]-ethyl}-pyrrolidine
CID 24900019
Dothiepin sulfoxide
CID 5365233
10-(2-N,N-Dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (6)
CID 129012306
4-Chloro-10-(2-N,N-dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (10)
CID 129012310
2-Phenyl-10-(2-N,N-dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (12)
CID 129012312
2-Bromo-10-[(2-N,N-dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (13)
CID 129012313
(3Z)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 826587

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (CID 129012311) is 1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is CC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccccc21)N(C)C.
What is the InChIKey of 1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The InChIKey is NLKRVSHJFMIDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-13(21(2)3)12-17-14-8-4-5-9-15(14)20-19(17)16-10-6-7-11-18(16)24(20,22)23/h4-11,13,20H,12H2,1-3H3.
What are the key properties of 1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine has a molecular weight of 339.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 129012311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).