1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole

C20H15ClFN3O2S — CID 145444287

IUPAC1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2CCF)c2ccccc21
InChIInChI=1S/C20H15ClFN3O2S/c21-20-23-12-14(10-11-22)19(24-20)17-13-25(18-9-5-4-8-16(17)18)28(26,27)15-6-2-1-3-7-15/h1-9,12-13H,10-11H2
InChIKeyHITKOKYBXXMUNO-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.50
Rot. Bonds5

About 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole

1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole (PubChem CID 145444287) has the molecular formula C20H15ClFN3O2S and a molecular weight of 415.88 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole
PubChem CID145444287
Molecular FormulaC20H15ClFN3O2S
Molecular Weight415.88 g/mol
Exact Mass415.06
IUPAC Name1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2CCF)c2ccccc21
InChIInChI=1S/C20H15ClFN3O2S/c21-20-23-12-14(10-11-22)19(24-20)17-13-25(18-9-5-4-8-16(17)18)28(26,27)15-6-2-1-3-7-15/h1-9,12-13H,10-11H2
InChIKeyHITKOKYBXXMUNO-UHFFFAOYSA-N
XLogP4.50
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
Mls000766143
CID 288286
1-(4-Fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10091613
3-(4-Indazol-1-ylpyrimidin-2-ylamino)-benzenesulfonamide
CID 24959532
N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide
CID 52933587
N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 67995892
1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469046
1-(4-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469116
1-(2,5-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469117
1-(3,4-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469118
1-(Benzenesulfonyl)-4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]quinoline
CID 90469319
1-(3-Fluorophenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]quinoline
CID 90469381

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole (CID 145444287) is 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole is O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2CCF)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole?
The InChIKey is HITKOKYBXXMUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S/c21-20-23-12-14(10-11-22)19(24-20)17-13-25(18-9-5-4-8-16(17)18)28(26,27)15-6-2-1-3-7-15/h1-9,12-13H,10-11H2.
What are the key properties of 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole?
1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole has a molecular weight of 415.88 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole is sourced from PubChem (CID 145444287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).