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

C17H18N2O3S2 — CID 22584734

IUPAC3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCC1C(=O)N2CCCc3cc(S(=O)(=O)NCc4cccs4)cc1c32
InChIInChI=1S/C17H18N2O3S2/c1-11-15-9-14(24(21,22)18-10-13-5-3-7-23-13)8-12-4-2-6-19(16(12)15)17(11)20/h3,5,7-9,11,18H,2,4,6,10H2,1H3
InChIKeyVYNCJOPFSCOMCD-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.62
Rot. Bonds4

About 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 22584734) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID22584734
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCC1C(=O)N2CCCc3cc(S(=O)(=O)NCc4cccs4)cc1c32
InChIInChI=1S/C17H18N2O3S2/c1-11-15-9-14(24(21,22)18-10-13-5-3-7-23-13)8-12-4-2-6-19(16(12)15)17(11)20/h3,5,7-9,11,18H,2,4,6,10H2,1H3
InChIKeyVYNCJOPFSCOMCD-UHFFFAOYSA-N
XLogP2.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-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 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 22584734) is 3-methyl-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 3-methyl-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 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CC1C(=O)N2CCCc3cc(S(=O)(=O)NCc4cccs4)cc1c32.
What is the InChIKey of 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is VYNCJOPFSCOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-11-15-9-14(24(21,22)18-10-13-5-3-7-23-13)8-12-4-2-6-19(16(12)15)17(11)20/h3,5,7-9,11,18H,2,4,6,10H2,1H3.
What are the key properties of 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
3-methyl-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 362.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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 22584734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).