N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide

C23H29ClN2O2S — CID 11684213

IUPACN-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCCN2CCc3cccc4c3C2CC4)c(C)cc1Cl
InChIInChI=1S/C23H29ClN2O2S/c1-16-15-22(17(2)14-20(16)24)29(27,28)25-11-3-4-12-26-13-10-19-7-5-6-18-8-9-21(26)23(18)19/h5-7,14-15,21,25H,3-4,8-13H2,1-2H3
InChIKeyMTTLULIHMJLHOH-UHFFFAOYSA-N
MW433.02 g/mol
LogP4.56
Rot. Bonds7

About N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide

N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide (PubChem CID 11684213) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide
PubChem CID11684213
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC NameN-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCCN2CCc3cccc4c3C2CC4)c(C)cc1Cl
InChIInChI=1S/C23H29ClN2O2S/c1-16-15-22(17(2)14-20(16)24)29(27,28)25-11-3-4-12-26-13-10-19-7-5-6-18-8-9-21(26)23(18)19/h5-7,14-15,21,25H,3-4,8-13H2,1-2H3
InChIKeyMTTLULIHMJLHOH-UHFFFAOYSA-N
XLogP4.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide with MolForge

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Related Compounds

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
4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
CID 58859286
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 21091819
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-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
4-chloro-N-hexyl-2,5-dimethylbenzenesulfonamide
CID 19681262
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
4-chloro-2,5-dimethyl-N-[3-(5-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207405
acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide
CID 159688137
4-chloro-N-[2-(3-chlorophenyl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 19680922
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
4-chloro-N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 22207456

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 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) is N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCCN2CCc3cccc4c3C2CC4)c(C)cc1Cl.
What is the InChIKey of N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide?
The InChIKey is MTTLULIHMJLHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-16-15-22(17(2)14-20(16)24)29(27,28)25-11-3-4-12-26-13-10-19-7-5-6-18-8-9-21(26)23(18)19/h5-7,14-15,21,25H,3-4,8-13H2,1-2H3.
What are the key properties of N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide?
N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide has a molecular weight of 433.02 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-5-yl)butyl]-4-chloro-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 11684213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).