N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide

C22H23N3O5S3 — CID 11879877

About N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide

N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide (PubChem CID 11879877) has the molecular formula C22H23N3O5S3 and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
• PubChem CID: 11879877
• Molecular Formula: C22H23N3O5S3
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.08
• IUPAC Name: N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
• SMILES: O=c1c(NS(=O)(=O)Cc2ccccc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1
• InChI: InChI=1S/C22H23N3O5S3/c26-22-19(23-32(27,28)15-16-5-2-1-3-6-16)8-9-20-18-11-17(13-25(20)22)12-24(14-18)33(29,30)21-7-4-10-31-21/h1-10,17-18,23H,11-15H2/t17-,18+/m0/s1
• InChIKey: XQVUAXHQGIIEIT-ZWKOTPCHSA-N
• XLogP: 2.66
• TPSA: 105.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide (CID 11879877) is N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide is O=c1c(NS(=O)(=O)Cc2ccccc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1.

What is the InChIKey of N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?

The InChIKey is XQVUAXHQGIIEIT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H23N3O5S3/c26-22-19(23-32(27,28)15-16-5-2-1-3-6-16)8-9-20-18-11-17(13-25(20)22)12-24(14-18)33(29,30)21-7-4-10-31-21/h1-10,17-18,23H,11-15H2/t17-,18+/m0/s1.

What are the key properties of N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?

N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide has a molecular weight of 505.64 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 11879877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).