2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid

About 2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid

2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid (PubChem CID 78452151) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name	2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid
PubChem CID	78452151
Molecular Formula	C20H21N3O7S
Molecular Weight	447.47 g/mol
Exact Mass	447.11
IUPAC Name	2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid
SMILES	COc1ccc(S(=O)(=O)N2CC3CC(C2)c2ccc(NC(=O)C(=O)O)c(=O)n2C3)cc1
InChI	InChI=1S/C20H21N3O7S/c1-30-14-2-4-15(5-3-14)31(28,29)22-9-12-8-13(11-22)17-7-6-16(19(25)23(17)10-12)21-18(24)20(26)27/h2-7,12-13H,8-11H2,1H3,(H,21,24)(H,26,27)
InChIKey	ZCFCYFQMHMSVQK-UHFFFAOYSA-N
XLogP	0.69
TPSA	135.01 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid (CID 78452151) is 2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid is COc1ccc(S(=O)(=O)N2CC3CC(C2)c2ccc(NC(=O)C(=O)O)c(=O)n2C3)cc1.

What is the InChIKey of 2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid?

The InChIKey is ZCFCYFQMHMSVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-30-14-2-4-15(5-3-14)31(28,29)22-9-12-8-13(11-22)17-7-6-16(19(25)23(17)10-12)21-18(24)20(26)27/h2-7,12-13H,8-11H2,1H3,(H,21,24)(H,26,27).

What are the key properties of 2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid?

2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid has a molecular weight of 447.47 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 78452151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).