N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide

C29H23BrClN5O5S — CID 155445800

IUPACN-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc(NS(=O)(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C29H23BrClN5O5S/c1-41-20-10-8-19(9-11-20)35-27-25(33-42(39,40)21-5-3-2-4-6-21)16-32-36(27)26-17-34(14-13-22(26)29(35)38)28(37)18-7-12-23(30)24(31)15-18/h2-12,15-16,33H,13-14,17H2,1H3
InChIKeyNJIPYENYQQMDGD-UHFFFAOYSA-N
MW668.96 g/mol
LogP4.91
Rot. Bonds6

About N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide

N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide (PubChem CID 155445800) has the molecular formula C29H23BrClN5O5S and a molecular weight of 668.96 g/mol. Its IUPAC name is N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide
PubChem CID155445800
Molecular FormulaC29H23BrClN5O5S
Molecular Weight668.96 g/mol
Exact Mass667.03
IUPAC NameN-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc(NS(=O)(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C29H23BrClN5O5S/c1-41-20-10-8-19(9-11-20)35-27-25(33-42(39,40)21-5-3-2-4-6-21)16-32-36(27)26-17-34(14-13-22(26)29(35)38)28(37)18-7-12-23(30)24(31)15-18/h2-12,15-16,33H,13-14,17H2,1H3
InChIKeyNJIPYENYQQMDGD-UHFFFAOYSA-N
XLogP4.91
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.96
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide?
The IUPAC name of N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide (CID 155445800) is N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide?
The canonical SMILES for N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide is COc1ccc(-n2c(=O)c3c(n4ncc(NS(=O)(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.
What is the InChIKey of N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide?
The InChIKey is NJIPYENYQQMDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClN5O5S/c1-41-20-10-8-19(9-11-20)35-27-25(33-42(39,40)21-5-3-2-4-6-21)16-32-36(27)26-17-34(14-13-22(26)29(35)38)28(37)18-7-12-23(30)24(31)15-18/h2-12,15-16,33H,13-14,17H2,1H3.
What are the key properties of N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide?
N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide has a molecular weight of 668.96 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzenesulfonamide is sourced from PubChem (CID 155445800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).