3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide

C22H26ClFN2O4S — CID 11684822

IUPAC3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide
SMILESCOc1cc2c3c(c1OC)CCC3N(CCCNS(=O)(=O)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C22H26ClFN2O4S/c1-29-20-12-14-8-11-26(19-7-5-16(21(14)19)22(20)30-2)10-3-9-25-31(27,28)15-4-6-18(24)17(23)13-15/h4,6,12-13,19,25H,3,5,7-11H2,1-2H3
InChIKeyYEGIOITXGLRESX-UHFFFAOYSA-N
MW468.98 g/mol
LogP3.71
Rot. Bonds8

About 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide

3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide (PubChem CID 11684822) has the molecular formula C22H26ClFN2O4S and a molecular weight of 468.98 g/mol. Its IUPAC name is 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide
PubChem CID11684822
Molecular FormulaC22H26ClFN2O4S
Molecular Weight468.98 g/mol
Exact Mass468.13
IUPAC Name3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide
SMILESCOc1cc2c3c(c1OC)CCC3N(CCCNS(=O)(=O)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C22H26ClFN2O4S/c1-29-20-12-14-8-11-26(19-7-5-16(21(14)19)22(20)30-2)10-3-9-25-31(27,28)15-4-6-18(24)17(23)13-15/h4,6,12-13,19,25H,3,5,7-11H2,1-2H3
InChIKeyYEGIOITXGLRESX-UHFFFAOYSA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

2-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
CID 67358248
2,4,5-trichloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
CID 67359417
N-[4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 67359193
3-chloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 21091804
2,5-dichloro-N-[2-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-3-methylphenyl]benzenesulfonamide
CID 68974231
4-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)-N-ethylbutan-1-amine;hydrochloride
CID 68544326
N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-5-chloro-2,4-difluorobenzenesulfonamide;hydrochloride
CID 67358603
3-chloro-4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887439
3-chloro-4-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 697764
N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide
CID 11684213
3-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzenesulfonamide
CID 42267989
3,4-dimethoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 8844162

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide (CID 11684822) is 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide is COc1cc2c3c(c1OC)CCC3N(CCCNS(=O)(=O)c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide?
The InChIKey is YEGIOITXGLRESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O4S/c1-29-20-12-14-8-11-26(19-7-5-16(21(14)19)22(20)30-2)10-3-9-25-31(27,28)15-4-6-18(24)17(23)13-15/h4,6,12-13,19,25H,3,5,7-11H2,1-2H3.
What are the key properties of 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide has a molecular weight of 468.98 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 11684822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).