3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide

C19H20N2O4S2 — CID 20939698

IUPAC3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)NCc1cccs1
InChIInChI=1S/C19H20N2O4S2/c22-17(20-12-15-2-1-8-26-15)6-9-27(24,25)16-10-13-3-4-18(23)21-7-5-14(11-16)19(13)21/h1-2,8,10-11H,3-7,9,12H2,(H,20,22)
InChIKeyLWPGDILKALJMNK-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.06
Rot. Bonds6

About 3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide

3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 20939698) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID20939698
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)NCc1cccs1
InChIInChI=1S/C19H20N2O4S2/c22-17(20-12-15-2-1-8-26-15)6-9-27(24,25)16-10-13-3-4-18(23)21-7-5-14(11-16)19(13)21/h1-2,8,10-11H,3-7,9,12H2,(H,20,22)
InChIKeyLWPGDILKALJMNK-UHFFFAOYSA-N
XLogP2.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 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) is 3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)NCc1cccs1.
What is the InChIKey of 3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is LWPGDILKALJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c22-17(20-12-15-2-1-8-26-15)6-9-27(24,25)16-10-13-3-4-18(23)21-7-5-14(11-16)19(13)21/h1-2,8,10-11H,3-7,9,12H2,(H,20,22).
What are the key properties of 3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 404.51 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 20939698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).