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

C22H28Cl2N2O4S — CID 67358248

IUPAC2-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCOc1cc2c3c(c1OC)CCC3N(CCCNS(=O)(=O)c1ccccc1Cl)CC2.Cl
InChIInChI=1S/C22H27ClN2O4S.ClH/c1-28-19-14-15-10-13-25(18-9-8-16(21(15)18)22(19)29-2)12-5-11-24-30(26,27)20-7-4-3-6-17(20)23;/h3-4,6-7,14,18,24H,5,8-13H2,1-2H3;1H
InChIKeyXZTNZVASCMGUSZ-UHFFFAOYSA-N
MW487.45 g/mol
LogP3.99
Rot. Bonds8

About 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

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 (PubChem CID 67358248) has the molecular formula C22H28Cl2N2O4S and a molecular weight of 487.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
PubChem CID67358248
Molecular FormulaC22H28Cl2N2O4S
Molecular Weight487.45 g/mol
Exact Mass486.11
IUPAC Name2-chloro-N-[3-(10,11-dimethoxy-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCOc1cc2c3c(c1OC)CCC3N(CCCNS(=O)(=O)c1ccccc1Cl)CC2.Cl
InChIInChI=1S/C22H27ClN2O4S.ClH/c1-28-19-14-15-10-13-25(18-9-8-16(21(15)18)22(19)29-2)12-5-11-24-30(26,27)20-7-4-3-6-17(20)23;/h3-4,6-7,14,18,24H,5,8-13H2,1-2H3;1H
InChIKeyXZTNZVASCMGUSZ-UHFFFAOYSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
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
2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091775
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 90938157
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
CID 21091930
2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide
CID 11547409
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-8-sulfonamide;hydrochloride
CID 21091970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c3c(c1OC)CCC3N(CCCNS(=O)(=O)c1ccccc1Cl)CC2.Cl.
What is the InChIKey of 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?
The InChIKey is XZTNZVASCMGUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S.ClH/c1-28-19-14-15-10-13-25(18-9-8-16(21(15)18)22(19)29-2)12-5-11-24-30(26,27)20-7-4-3-6-17(20)23;/h3-4,6-7,14,18,24H,5,8-13H2,1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 487.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67358248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).