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

C15H17N3O3S — CID 7526473

IUPACN-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C15H17N3O3S/c1-17(7-2-6-16)22(20,21)13-9-11-3-4-14(19)18-8-5-12(10-13)15(11)18/h9-10H,2-5,7-8H2,1H3
InChIKeyVXEIFCDBYBORLM-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.06
Rot. Bonds4

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

N-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526473) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7526473
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C15H17N3O3S/c1-17(7-2-6-16)22(20,21)13-9-11-3-4-14(19)18-8-5-12(10-13)15(11)18/h9-10H,2-5,7-8H2,1H3
InChIKeyVXEIFCDBYBORLM-UHFFFAOYSA-N
XLogP1.06
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-{5-[(2-methylpiperidin-1-yl)sulfonyl]-2,3-dihydro-1H-indol-1-yl}ethan-1-one
CID 3597234
1-(2-Methyl-5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 3673453
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
N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527121
3-Methyl-6-(piperidine-1-sulfonyl)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one
CID 16803351
2-[(1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 3245309
Indol-2-one, 1-methyl-5-(4-methylpiperazine-1-sulfonyl)-1,3-dihydro-
CID 1511401
1-(Cyclobutylcarbonyl)-5-(piperidin-1-ylsulfonyl)indoline
CID 3238083
N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3239871
1-(Cyclobutylcarbonyl)-5-[(3-methylpiperidin-1-yl)sulfonyl]indoline
CID 3244246
Cyclobutyl-[5-[(2-ethyl-1-piperidinyl)sulfonyl]-2,3-dihydroindol-1-yl]methanone
CID 3245631

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526473) is N-(2-cyanoethyl)-N-methyl-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-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CN(CCC#N)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is VXEIFCDBYBORLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-17(7-2-6-16)22(20,21)13-9-11-3-4-14(19)18-8-5-12(10-13)15(11)18/h9-10H,2-5,7-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 319.39 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).