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

C20H20FNO2S — CID 129012308

IUPAC1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(F)cc21)N(C)C
InChIInChI=1S/C20H20FNO2S/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
InChIKeyVUWIRSGXNHVLQE-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.92
Rot. Bonds3

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

1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (PubChem CID 129012308) has the molecular formula C20H20FNO2S and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
PubChem CID129012308
Molecular FormulaC20H20FNO2S
Molecular Weight357.45 g/mol
Exact Mass357.12
IUPAC Name1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(F)cc21)N(C)C
InChIInChI=1S/C20H20FNO2S/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
InChIKeyVUWIRSGXNHVLQE-UHFFFAOYSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.92
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-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
10-[(2-N,N-Dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (11)
CID 129012311
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
N-[2-(4-fluorophenyl)sulfonylethyl]-N-methyl-2-phenylethanamine
CID 44211160
4-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
CID 44211161
Dibenzo(b,e)thiepin-delta(sup 11(6H)),gamma-propylamine, N,N-dimethyl-, 5,5-dioxide
CID 826585
3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 44211159
(R)-1-(4-fluoro-2-tolylsulfonyl)-2-[(phenylsulfonyl)methyl]pyrrolidine
CID 97354985

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (CID 129012308) is 1-(2-fluoro-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-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is CC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(F)cc21)N(C)C.
What is the InChIKey of 1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The InChIKey is VUWIRSGXNHVLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2S/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-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine has a molecular weight of 357.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 129012308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).