N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C19H19ClN2O3S — CID 7526393

IUPACN-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc3c2N1CC3
InChIInChI=1S/C19H19ClN2O3S/c20-16-4-1-13(2-5-16)7-9-21-26(24,25)17-11-14-3-6-18(23)22-10-8-15(12-17)19(14)22/h1-2,4-5,11-12,21H,3,6-10H2
InChIKeyVFUBKCRPLUREQK-UHFFFAOYSA-N
MW390.89 g/mol
LogP2.70
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526393) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7526393
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc3c2N1CC3
InChIInChI=1S/C19H19ClN2O3S/c20-16-4-1-13(2-5-16)7-9-21-26(24,25)17-11-14-3-6-18(23)22-10-8-15(12-17)19(14)22/h1-2,4-5,11-12,21H,3,6-10H2
InChIKeyVFUBKCRPLUREQK-UHFFFAOYSA-N
XLogP2.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl)benzenesulfonamide
CID 7161332
N-butyl-4-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide
CID 7526368
11-oxo-N-phenyl-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-6-sulfonamide
CID 7526462
6-{[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl}-3,4-dihydroquinolin-2(1H)-one
CID 3245003
1-Acetyl-N-[2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 20853143
N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3239871
N-[(2-chlorophenyl)methyl]-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 5307108
N-(2,5-dimethylphenyl)-2-oxo-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide
CID 7161288
N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7161317
N-(2-cyanophenyl)-4-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide
CID 7526401
5-[4-(3-Chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 16007461
N-[2-(4-chlorophenyl)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 16021478

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526393) is N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc3c2N1CC3.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is VFUBKCRPLUREQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c20-16-4-1-13(2-5-16)7-9-21-26(24,25)17-11-14-3-6-18(23)22-10-8-15(12-17)19(14)22/h1-2,4-5,11-12,21H,3,6-10H2.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 390.89 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).