N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide

C22H23N7O5S — CID 87052614

IUPACN-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CN(C)S(=O)(=O)c2cnc[nH]2)CC4)cc1
InChIInChI=1S/C22H23N7O5S/c1-27(35(32,33)20-10-23-13-24-20)12-21(30)28-8-7-17-16(11-28)22(31)29-19(25-17)9-18(26-29)14-3-5-15(34-2)6-4-14/h3-6,9-10,13,26H,7-8,11-12H2,1-2H3,(H,23,24)
InChIKeyVCXQKQFHQDTBFL-UHFFFAOYSA-N
MW497.54 g/mol
LogP0.63
Rot. Bonds6

About N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide

N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide (PubChem CID 87052614) has the molecular formula C22H23N7O5S and a molecular weight of 497.54 g/mol. Its IUPAC name is N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide
PubChem CID87052614
Molecular FormulaC22H23N7O5S
Molecular Weight497.54 g/mol
Exact Mass497.15
IUPAC NameN-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CN(C)S(=O)(=O)c2cnc[nH]2)CC4)cc1
InChIInChI=1S/C22H23N7O5S/c1-27(35(32,33)20-10-23-13-24-20)12-21(30)28-8-7-17-16(11-28)22(31)29-19(25-17)9-18(26-29)14-3-5-15(34-2)6-4-14/h3-6,9-10,13,26H,7-8,11-12H2,1-2H3,(H,23,24)
InChIKeyVCXQKQFHQDTBFL-UHFFFAOYSA-N
XLogP0.63
TPSA145.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide (CID 87052614) is N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CN(C)S(=O)(=O)c2cnc[nH]2)CC4)cc1.
What is the InChIKey of N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide?
The InChIKey is VCXQKQFHQDTBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O5S/c1-27(35(32,33)20-10-23-13-24-20)12-21(30)28-8-7-17-16(11-28)22(31)29-19(25-17)9-18(26-29)14-3-5-15(34-2)6-4-14/h3-6,9-10,13,26H,7-8,11-12H2,1-2H3,(H,23,24).
What are the key properties of N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide?
N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide has a molecular weight of 497.54 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 87052614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).