N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide

C22H20ClN5O4S2 — CID 87052489

IUPACN-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H20ClN5O4S2/c1-26(34(31,32)21-7-4-10-33-21)13-20(29)27-9-8-15-18(12-27)24-19-11-17(25-28(19)22(15)30)14-5-2-3-6-16(14)23/h2-7,10-11,25H,8-9,12-13H2,1H3
InChIKeyBKPUQVKZMPNLJM-UHFFFAOYSA-N
MW518.02 g/mol
LogP2.61
Rot. Bonds5

About N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide

N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 87052489) has the molecular formula C22H20ClN5O4S2 and a molecular weight of 518.02 g/mol. Its IUPAC name is N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
PubChem CID87052489
Molecular FormulaC22H20ClN5O4S2
Molecular Weight518.02 g/mol
Exact Mass517.06
IUPAC NameN-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H20ClN5O4S2/c1-26(34(31,32)21-7-4-10-33-21)13-20(29)27-9-8-15-18(12-27)24-19-11-17(25-28(19)22(15)30)14-5-2-3-6-16(14)23/h2-7,10-11,25H,8-9,12-13H2,1H3
InChIKeyBKPUQVKZMPNLJM-UHFFFAOYSA-N
XLogP2.61
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide (CID 87052489) is N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide is CN(CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is BKPUQVKZMPNLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4S2/c1-26(34(31,32)21-7-4-10-33-21)13-20(29)27-9-8-15-18(12-27)24-19-11-17(25-28(19)22(15)30)14-5-2-3-6-16(14)23/h2-7,10-11,25H,8-9,12-13H2,1H3.
What are the key properties of N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 518.02 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-chlorophenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-12-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 87052489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).