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

C24H32ClFN2O4S — CID 67359193

IUPACN-[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
SMILESCOc1cc2c3c(c1OC)CCC3N(CCCCNS(=O)(=O)c1cc(F)ccc1C)CC2.Cl
InChIInChI=1S/C24H31FN2O4S.ClH/c1-16-6-7-18(25)15-22(16)32(28,29)26-11-4-5-12-27-13-10-17-14-21(30-2)24(31-3)19-8-9-20(27)23(17)19;/h6-7,14-15,20,26H,4-5,8-13H2,1-3H3;1H
InChIKeyNSQUNTCTMOSUHE-UHFFFAOYSA-N
MW499.05 g/mol
LogP4.18
Rot. Bonds9

About 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

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 (PubChem CID 67359193) has the molecular formula C24H32ClFN2O4S and a molecular weight of 499.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID67359193
Molecular FormulaC24H32ClFN2O4S
Molecular Weight499.05 g/mol
Exact Mass498.18
IUPAC NameN-[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
SMILESCOc1cc2c3c(c1OC)CCC3N(CCCCNS(=O)(=O)c1cc(F)ccc1C)CC2.Cl
InChIInChI=1S/C24H31FN2O4S.ClH/c1-16-6-7-18(25)15-22(16)32(28,29)26-11-4-5-12-27-13-10-17-14-21(30-2)24(31-3)19-8-9-20(27)23(17)19;/h6-7,14-15,20,26H,4-5,8-13H2,1-3H3;1H
InChIKeyNSQUNTCTMOSUHE-UHFFFAOYSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.05
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c3c(c1OC)CCC3N(CCCCNS(=O)(=O)c1cc(F)ccc1C)CC2.Cl.
What is the InChIKey of 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?
The InChIKey is NSQUNTCTMOSUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4S.ClH/c1-16-6-7-18(25)15-22(16)32(28,29)26-11-4-5-12-27-13-10-17-14-21(30-2)24(31-3)19-8-9-20(27)23(17)19;/h6-7,14-15,20,26H,4-5,8-13H2,1-3H3;1H.
What are the key properties of 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?
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 has a molecular weight of 499.05 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67359193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).