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

C24H25N3O5S2 — CID 11867269

IUPACN-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
SMILESO=c1c(NS(=O)(=O)Cc2ccccc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H25N3O5S2/c28-24-22(25-33(29,30)17-18-7-3-1-4-8-18)11-12-23-20-13-19(15-27(23)24)14-26(16-20)34(31,32)21-9-5-2-6-10-21/h1-12,19-20,25H,13-17H2/t19-,20+/m0/s1
InChIKeyQRULNPCAMDCDOC-VQTJNVASSA-N
MW499.61 g/mol
LogP2.60
Rot. Bonds6

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

N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide (PubChem CID 11867269) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
PubChem CID11867269
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC NameN-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
SMILESO=c1c(NS(=O)(=O)Cc2ccccc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H25N3O5S2/c28-24-22(25-33(29,30)17-18-7-3-1-4-8-18)11-12-23-20-13-19(15-27(23)24)14-26(16-20)34(31,32)21-9-5-2-6-10-21/h1-12,19-20,25H,13-17H2/t19-,20+/m0/s1
InChIKeyQRULNPCAMDCDOC-VQTJNVASSA-N
XLogP2.60
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide (CID 11867269) is N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-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)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-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)c2ccccc2)C1.
What is the InChIKey of N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?
The InChIKey is QRULNPCAMDCDOC-VQTJNVASSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c28-24-22(25-33(29,30)17-18-7-3-1-4-8-18)11-12-23-20-13-19(15-27(23)24)14-26(16-20)34(31,32)21-9-5-2-6-10-21/h1-12,19-20,25H,13-17H2/t19-,20+/m0/s1.
What are the key properties of N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide?
N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide has a molecular weight of 499.61 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 11867269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).