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]-1-phenylmethanesulfonamide

C30H25BrClN5O5S — CID 155445751

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]-1-phenylmethanesulfonamide
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc(NS(=O)(=O)Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C30H25BrClN5O5S/c1-42-22-10-8-21(9-11-22)36-28-26(34-43(40,41)18-19-5-3-2-4-6-19)16-33-37(28)27-17-35(14-13-23(27)30(36)39)29(38)20-7-12-24(31)25(32)15-20/h2-12,15-16,34H,13-14,17-18H2,1H3
InChIKeyWIFMZBIPGOKNLW-UHFFFAOYSA-N
MW682.98 g/mol
LogP5.05
Rot. Bonds7

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]-1-phenylmethanesulfonamide

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]-1-phenylmethanesulfonamide (PubChem CID 155445751) has the molecular formula C30H25BrClN5O5S and a molecular weight of 682.98 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]-1-phenylmethanesulfonamide.

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]-1-phenylmethanesulfonamide
PubChem CID155445751
Molecular FormulaC30H25BrClN5O5S
Molecular Weight682.98 g/mol
Exact Mass681.04
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]-1-phenylmethanesulfonamide
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc(NS(=O)(=O)Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C30H25BrClN5O5S/c1-42-22-10-8-21(9-11-22)36-28-26(34-43(40,41)18-19-5-3-2-4-6-19)16-33-37(28)27-17-35(14-13-23(27)30(36)39)29(38)20-7-12-24(31)25(32)15-20/h2-12,15-16,34H,13-14,17-18H2,1H3
InChIKeyWIFMZBIPGOKNLW-UHFFFAOYSA-N
XLogP5.05
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.98
LogP ≤ 55.05
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]-1-phenylmethanesulfonamide 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]-1-phenylmethanesulfonamide?
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]-1-phenylmethanesulfonamide (CID 155445751) 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]-1-phenylmethanesulfonamide.
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]-1-phenylmethanesulfonamide?
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]-1-phenylmethanesulfonamide is COc1ccc(-n2c(=O)c3c(n4ncc(NS(=O)(=O)Cc5ccccc5)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]-1-phenylmethanesulfonamide?
The InChIKey is WIFMZBIPGOKNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrClN5O5S/c1-42-22-10-8-21(9-11-22)36-28-26(34-43(40,41)18-19-5-3-2-4-6-19)16-33-37(28)27-17-35(14-13-23(27)30(36)39)29(38)20-7-12-24(31)25(32)15-20/h2-12,15-16,34H,13-14,17-18H2,1H3.
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]-1-phenylmethanesulfonamide?
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]-1-phenylmethanesulfonamide has a molecular weight of 682.98 g/mol, XLogP of 5.05, 7 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]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155445751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).