N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide

C16H22N2O4S — CID 7527094

IUPACN-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
SMILESCOCCCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C16H22N2O4S/c1-22-9-3-7-17-23(20,21)14-10-12-4-2-8-18-15(19)6-5-13(11-14)16(12)18/h10-11,17H,2-9H2,1H3
InChIKeyGOIIBJYWLRHHAV-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.23
Rot. Bonds6

About N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide

N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide (PubChem CID 7527094) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
PubChem CID7527094
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
SMILESCOCCCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C16H22N2O4S/c1-22-9-3-7-17-23(20,21)14-10-12-4-2-8-18-15(19)6-5-13(11-14)16(12)18/h10-11,17H,2-9H2,1H3
InChIKeyGOIIBJYWLRHHAV-UHFFFAOYSA-N
XLogP1.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526849
4-methoxy-N-(3-methoxypropyl)-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 30393955
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7287024
N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527025
N-(3,5-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527106
N-(2-ethoxyphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7161405
N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
CID 7527140
N-(3,3-diphenylpropyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 16823169
2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 22584686
11-oxo-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122277722
N-(2-methylbutan-2-yl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 46345013
N-(3,4-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527133

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The IUPAC name of N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide (CID 7527094) is N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide is COCCCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The InChIKey is GOIIBJYWLRHHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-22-9-3-7-17-23(20,21)14-10-12-4-2-8-18-15(19)6-5-13(11-14)16(12)18/h10-11,17H,2-9H2,1H3.
What are the key properties of N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide has a molecular weight of 338.43 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide is sourced from PubChem (CID 7527094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).