N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide

About N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide

N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide (PubChem CID 6575485) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name	N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide
PubChem CID	6575485
Molecular Formula	C27H27N3O5S
Molecular Weight	505.60 g/mol
Exact Mass	505.17
IUPAC Name	N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide
SMILES	C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1
InChI	InChI=1S/C27H27N3O5S/c1-2-14-35-23-10-6-20(7-11-23)27(32)28-22-8-12-24(13-9-22)36(33,34)29-16-19-15-21(18-29)25-4-3-5-26(31)30(25)17-19/h2-13,19,21H,1,14-18H2,(H,28,32)/t19-,21+/m1/s1
InChIKey	LSTGUMGTRFVKNL-CTNGQTDRSA-N
XLogP	3.47
TPSA	97.71 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide?

The IUPAC name of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide (CID 6575485) is N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide.

What is the SMILES notation for N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide?

The canonical SMILES for N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1.

What is the InChIKey of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide?

The InChIKey is LSTGUMGTRFVKNL-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-2-14-35-23-10-6-20(7-11-23)27(32)28-22-8-12-24(13-9-22)36(33,34)29-16-19-15-21(18-29)25-4-3-5-26(31)30(25)17-19/h2-13,19,21H,1,14-18H2,(H,28,32)/t19-,21+/m1/s1.

What are the key properties of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide?

N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide has a molecular weight of 505.60 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 6575485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).