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

C21H24N2O4S2 — CID 71796618

IUPAC11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCC3(c4cccs4)CCOCC3)cc3c2N1CC3
InChIInChI=1S/C21H24N2O4S2/c24-19-4-3-15-12-17(13-16-5-8-23(19)20(15)16)29(25,26)22-14-21(6-9-27-10-7-21)18-2-1-11-28-18/h1-2,11-13,22H,3-10,14H2
InChIKeyQPKAYAOYNPUXDC-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.61
Rot. Bonds5

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

11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 71796618) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID71796618
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCC3(c4cccs4)CCOCC3)cc3c2N1CC3
InChIInChI=1S/C21H24N2O4S2/c24-19-4-3-15-12-17(13-16-5-8-23(19)20(15)16)29(25,26)22-14-21(6-9-27-10-7-21)18-2-1-11-28-18/h1-2,11-13,22H,3-10,14H2
InChIKeyQPKAYAOYNPUXDC-UHFFFAOYSA-N
XLogP2.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide with MolForge

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Related Compounds

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CID 121126864
2-oxo-N-(2-thienylmethyl)-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide
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11-oxo-N-[(thiophen-2-yl)methyl]-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-6-sulfonamide
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3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
CID 20939698
1-methyl-2-oxo-N-(2-thienylmethyl)-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide
CID 22584734
N1-(2-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinolin-8-yl)-N2-((4-(thiophen-2-yl)tetrahydro-2H-pyran-4-yl)methyl)oxalamide
CID 49753875
N-(2-morpholino-2-(thiophen-3-yl)ethyl)-4-oxo-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide
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8-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-ylsulfonyl)-5,6-dihydro-1H-pyrrolo[3,2,1-ij]quinolin-4(2H)-one
CID 71796862
N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-6-sulfonamide
CID 71810410
4-oxo-N-((4-(phenylthio)tetrahydro-2H-pyran-4-yl)methyl)-2,4,5,6-tetrahydro-1H-pyrrolo[3,2,1-ij]quinoline-8-sulfonamide
CID 76146021

Frequently Asked Questions

What is the IUPAC name of 11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of 11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 71796618) is 11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for 11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for 11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)NCC3(c4cccs4)CCOCC3)cc3c2N1CC3.
What is the InChIKey of 11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is QPKAYAOYNPUXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c24-19-4-3-15-12-17(13-16-5-8-23(19)20(15)16)29(25,26)22-14-21(6-9-27-10-7-21)18-2-1-11-28-18/h1-2,11-13,22H,3-10,14H2.
What are the key properties of 11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 432.57 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 71796618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).