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

C28H25N3O4S — CID 41049004

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

N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]naphthalene-2-carboxamide (PubChem CID 41049004) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 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]naphthalene-2-carboxamide.

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]naphthalene-2-carboxamide
• PubChem CID: 41049004
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]naphthalene-2-carboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H25N3O4S/c32-27-7-3-6-26-23-14-19(17-31(26)27)16-30(18-23)36(34,35)25-12-10-24(11-13-25)29-28(33)22-9-8-20-4-1-2-5-21(20)15-22/h1-13,15,19,23H,14,16-18H2,(H,29,33)/t19-,23+/m1/s1
• InChIKey: LIMRZYLDBXVTTK-XXBNENTESA-N
• XLogP: 4.06
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]naphthalene-2-carboxamide?

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]naphthalene-2-carboxamide (CID 41049004) is N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]naphthalene-2-carboxamide.

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]naphthalene-2-carboxamide?

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]naphthalene-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc2ccccc2c1.

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]naphthalene-2-carboxamide?

The InChIKey is LIMRZYLDBXVTTK-XXBNENTESA-N. The full InChI is InChI=1S/C28H25N3O4S/c32-27-7-3-6-26-23-14-19(17-31(26)27)16-30(18-23)36(34,35)25-12-10-24(11-13-25)29-28(33)22-9-8-20-4-1-2-5-21(20)15-22/h1-13,15,19,23H,14,16-18H2,(H,29,33)/t19-,23+/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]naphthalene-2-carboxamide?

N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]naphthalene-2-carboxamide is sourced from PubChem (CID 41049004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).