4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide

C17H11ClFN3O3S — CID 155527183

IUPAC4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide
SMILESCN1C(=O)c2ccnc3c(NS(=O)(=O)c4ccc(Cl)cc4F)ccc1c23
InChIInChI=1S/C17H11ClFN3O3S/c1-22-13-4-3-12(16-15(13)10(17(22)23)6-7-20-16)21-26(24,25)14-5-2-9(18)8-11(14)19/h2-8,21H,1H3
InChIKeyJQJRSYBOGLUBBM-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.42
Rot. Bonds3

About 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide

4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide (PubChem CID 155527183) has the molecular formula C17H11ClFN3O3S and a molecular weight of 391.81 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide
PubChem CID155527183
Molecular FormulaC17H11ClFN3O3S
Molecular Weight391.81 g/mol
Exact Mass391.02
IUPAC Name4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide
SMILESCN1C(=O)c2ccnc3c(NS(=O)(=O)c4ccc(Cl)cc4F)ccc1c23
InChIInChI=1S/C17H11ClFN3O3S/c1-22-13-4-3-12(16-15(13)10(17(22)23)6-7-20-16)21-26(24,25)14-5-2-9(18)8-11(14)19/h2-8,21H,1H3
InChIKeyJQJRSYBOGLUBBM-UHFFFAOYSA-N
XLogP3.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-(2,4-difluorophenyl)-2-fluorobenzenesulfonamide
CID 4968602
N-(2-chlorophenyl)-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 15944578
4-chloro-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide
CID 155558707
N-(3-amino-2,4-dimethylphenyl)-4-chloro-2-fluorobenzenesulfonamide
CID 60973193
4-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzenesulfonamide
CID 9184424
4-chloro-2-fluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 47104375
4-chloro-2-methyl-6-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
CID 166212231
N-(6-imidazol-1-yl-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)-2-methoxybenzenesulfonamide
CID 155564141
4-chloro-2-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 123322332
N-(4-chloro-2-fluorophenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20914014
4-bromo-N-(5-chloro-2-fluorophenyl)-2-fluorobenzenesulfonamide
CID 116528139
N-(2,4-difluorophenyl)-2,4-difluorobenzenesulfonamide
CID 3312178

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide (CID 155527183) is 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide is CN1C(=O)c2ccnc3c(NS(=O)(=O)c4ccc(Cl)cc4F)ccc1c23.
What is the InChIKey of 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide?
The InChIKey is JQJRSYBOGLUBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O3S/c1-22-13-4-3-12(16-15(13)10(17(22)23)6-7-20-16)21-26(24,25)14-5-2-9(18)8-11(14)19/h2-8,21H,1H3.
What are the key properties of 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide?
4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide has a molecular weight of 391.81 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide is sourced from PubChem (CID 155527183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).