N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

C28H31ClN4O4S — CID 129448137

About N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (PubChem CID 129448137) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• PubChem CID: 129448137
• Molecular Formula: C28H31ClN4O4S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.18
• IUPAC Name: N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• SMILES: CC[C@H](C)NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2cccc(Cl)c2)c1
• InChI: InChI=1S/C28H31ClN4O4S/c1-3-18(2)30-28(35)20-10-11-26(24(13-20)31-38(36,37)23-7-4-6-22(29)14-23)32-15-19-12-21(17-32)25-8-5-9-27(34)33(25)16-19/h4-11,13-14,18-19,21,31H,3,12,15-17H2,1-2H3,(H,30,35)/t18-,19+,21-/m0/s1
• InChIKey: GOURRVLEUVTQFV-ZVDOUQERSA-N
• XLogP: 4.45
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The IUPAC name of N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (CID 129448137) is N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is CC[C@H](C)NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2cccc(Cl)c2)c1.

What is the InChIKey of N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The InChIKey is GOURRVLEUVTQFV-ZVDOUQERSA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-3-18(2)30-28(35)20-10-11-26(24(13-20)31-38(36,37)23-7-4-6-22(29)14-23)32-15-19-12-21(17-32)25-8-5-9-27(34)33(25)16-19/h4-11,13-14,18-19,21,31H,3,12,15-17H2,1-2H3,(H,30,35)/t18-,19+,21-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide has a molecular weight of 555.10 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)sulfonylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is sourced from PubChem (CID 129448137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).