About N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide
N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide (PubChem CID 68631099) has the molecular formula C22H31F2N5O5S
and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide |
|---|
| PubChem CID | 68631099 |
|---|
| Molecular Formula | C22H31F2N5O5S |
|---|
| Molecular Weight | 515.58 g/mol |
|---|
| Exact Mass | 515.20 |
|---|
| IUPAC Name | N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide |
|---|
| SMILES | NC[C@H](NS(=O)(=O)c1cccc(N2CCCCC2=O)c1OC(F)F)C(=O)N1CCN(C2CC2)CC1 |
|---|
| InChI | InChI=1S/C22H31F2N5O5S/c23-22(24)34-20-17(29-9-2-1-6-19(29)30)4-3-5-18(20)35(32,33)26-16(14-25)21(31)28-12-10-27(11-13-28)15-7-8-15/h3-5,15-16,22,26H,1-2,6-14,25H2/t16-/m0/s1 |
|---|
| InChIKey | TXSBNYPZGVCWFV-INIZCTEOSA-N |
|---|
| XLogP | 0.72 |
|---|
| TPSA | 125.28 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 515.58 |
| LogP ≤ 5 | 0.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide 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-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide (CID 68631099) is N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide is NC[C@H](NS(=O)(=O)c1cccc(N2CCCCC2=O)c1OC(F)F)C(=O)N1CCN(C2CC2)CC1.
What is the InChIKey of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The InChIKey is TXSBNYPZGVCWFV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31F2N5O5S/c23-22(24)34-20-17(29-9-2-1-6-19(29)30)4-3-5-18(20)35(32,33)26-16(14-25)21(31)28-12-10-27(11-13-28)15-7-8-15/h3-5,15-16,22,26H,1-2,6-14,25H2/t16-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide has a molecular weight of 515.58 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 68631099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).