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

C16H16N2O3S2 — CID 7287008

IUPAC2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1Cc2cc(S(=O)(=O)NCc3cccs3)cc3c2N1CCC3
InChIInChI=1S/C16H16N2O3S2/c19-15-9-12-8-14(7-11-3-1-5-18(15)16(11)12)23(20,21)17-10-13-4-2-6-22-13/h2,4,6-8,17H,1,3,5,9-10H2
InChIKeyNDUSXHPOYSDTGS-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.06
Rot. Bonds4

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

2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7287008) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7287008
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1Cc2cc(S(=O)(=O)NCc3cccs3)cc3c2N1CCC3
InChIInChI=1S/C16H16N2O3S2/c19-15-9-12-8-14(7-11-3-1-5-18(15)16(11)12)23(20,21)17-10-13-4-2-6-22-13/h2,4,6-8,17H,1,3,5,9-10H2
InChIKeyNDUSXHPOYSDTGS-UHFFFAOYSA-N
XLogP2.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of 2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7287008) is 2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for 2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1Cc2cc(S(=O)(=O)NCc3cccs3)cc3c2N1CCC3.
What is the InChIKey of 2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is NDUSXHPOYSDTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c19-15-9-12-8-14(7-11-3-1-5-18(15)16(11)12)23(20,21)17-10-13-4-2-6-22-13/h2,4,6-8,17H,1,3,5,9-10H2.
What are the key properties of 2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 348.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7287008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).