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

C19H18ClNO2S — CID 129012310

IUPAC2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2c(Cl)cccc21
InChIInChI=1S/C19H18ClNO2S/c1-21(2)11-10-13-12-7-5-8-15(20)18(12)19-17(13)14-6-3-4-9-16(14)24(19,22)23/h3-9,19H,10-11H2,1-2H3
InChIKeyPJJJMJRQJQFBDV-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.04
Rot. Bonds3

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

2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (PubChem CID 129012310) has the molecular formula C19H18ClNO2S and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
PubChem CID129012310
Molecular FormulaC19H18ClNO2S
Molecular Weight359.88 g/mol
Exact Mass359.07
IUPAC Name2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2c(Cl)cccc21
InChIInChI=1S/C19H18ClNO2S/c1-21(2)11-10-13-12-7-5-8-15(20)18(12)19-17(13)14-6-3-4-9-16(14)24(19,22)23/h3-9,19H,10-11H2,1-2H3
InChIKeyPJJJMJRQJQFBDV-UHFFFAOYSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.04
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
(3E)-3-(10-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 6433244
1-[2-(Benzenesulfonyl)ethyl]-2-[(2-chlorophenyl)methyl]pyrrolidine
CID 71885842
1-[(5-Chloro-3-methyl-2,3-dihydro-1-benzothiophen-2-yl)sulfonyl]-4-ethylpiperidine
CID 89353532
2-(3-Chlorophenyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 79429911
2-(2-Chlorophenyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 79436125
(2R)-1-[2-(benzenesulfonyl)ethyl]-2-[(2-chlorophenyl)methyl]pyrrolidine
CID 97016328
(2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(2-chlorophenyl)methyl]pyrrolidine
CID 97016329

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (CID 129012310) is 2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is CN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2c(Cl)cccc21.
What is the InChIKey of 2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The InChIKey is PJJJMJRQJQFBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2S/c1-21(2)11-10-13-12-7-5-8-15(20)18(12)19-17(13)14-6-3-4-9-16(14)24(19,22)23/h3-9,19H,10-11H2,1-2H3.
What are the key properties of 2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine has a molecular weight of 359.88 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 129012310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).