About N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide
N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide (PubChem CID 166044869) has the molecular formula C28H28Cl2N2O4S
and a molecular weight of 559.52 g/mol. Its IUPAC name is N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide |
|---|
| PubChem CID | 166044869 |
|---|
| Molecular Formula | C28H28Cl2N2O4S |
|---|
| Molecular Weight | 559.52 g/mol |
|---|
| Exact Mass | 558.11 |
|---|
| IUPAC Name | N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide |
|---|
| SMILES | CC(C)(c1ccc(-c2ccc3c(c2)OCCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
|---|
| InChI | InChI=1S/C28H28Cl2N2O4S/c1-28(2,22-14-20(17-31)27(24(30)16-22)36-13-11-29)21-7-4-18(5-8-21)19-6-9-23-25(32-37(3,33)34)10-12-35-26(23)15-19/h4-9,14-16,25,32H,10-13H2,1-3H3 |
|---|
| InChIKey | RWTOQYOXNYUNKO-UHFFFAOYSA-N |
|---|
| XLogP | 6.19 |
|---|
| TPSA | 88.42 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 559.52 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide 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-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide?
The IUPAC name of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide (CID 166044869) is N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide?
The canonical SMILES for N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide is CC(C)(c1ccc(-c2ccc3c(c2)OCCC3NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide?
The InChIKey is RWTOQYOXNYUNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4S/c1-28(2,22-14-20(17-31)27(24(30)16-22)36-13-11-29)21-7-4-18(5-8-21)19-6-9-23-25(32-37(3,33)34)10-12-35-26(23)15-19/h4-9,14-16,25,32H,10-13H2,1-3H3.
What are the key properties of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide?
N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide has a molecular weight of 559.52 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide is sourced from PubChem (CID 166044869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).