N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide

C26H27N3O5S — CID 7685402

IUPACN-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(NC(C)=O)cc4)ccc(=O)n2C3)cc1
InChIInChI=1S/C26H27N3O5S/c1-17(30)27-21-5-3-19(4-6-21)24-11-12-25(31)29-15-18-13-20(26(24)29)16-28(14-18)35(32,33)23-9-7-22(34-2)8-10-23/h3-12,18,20H,13-16H2,1-2H3,(H,27,30)/t18-,20+/m0/s1
InChIKeyAIDSHHAZXLPOID-AZUAARDMSA-N
MW493.59 g/mol
LogP3.29
Rot. Bonds5

About N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide

N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide (PubChem CID 7685402) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide
PubChem CID7685402
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(NC(C)=O)cc4)ccc(=O)n2C3)cc1
InChIInChI=1S/C26H27N3O5S/c1-17(30)27-21-5-3-19(4-6-21)24-11-12-25(31)29-15-18-13-20(26(24)29)16-28(14-18)35(32,33)23-9-7-22(34-2)8-10-23/h3-12,18,20H,13-16H2,1-2H3,(H,27,30)/t18-,20+/m0/s1
InChIKeyAIDSHHAZXLPOID-AZUAARDMSA-N
XLogP3.29
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide (CID 7685402) is N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide is COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(NC(C)=O)cc4)ccc(=O)n2C3)cc1.
What is the InChIKey of N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide?
The InChIKey is AIDSHHAZXLPOID-AZUAARDMSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-17(30)27-21-5-3-19(4-6-21)24-11-12-25(31)29-15-18-13-20(26(24)29)16-28(14-18)35(32,33)23-9-7-22(34-2)8-10-23/h3-12,18,20H,13-16H2,1-2H3,(H,27,30)/t18-,20+/m0/s1.
What are the key properties of N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide?
N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide has a molecular weight of 493.59 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide is sourced from PubChem (CID 7685402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).