About N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide
N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide (PubChem CID 70662410) has the molecular formula C21H31ClFN5O5S
and a molecular weight of 520.03 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide |
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| PubChem CID | 70662410 |
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| Molecular Formula | C21H31ClFN5O5S |
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| Molecular Weight | 520.03 g/mol |
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| Exact Mass | 519.17 |
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| IUPAC Name | N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide |
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| SMILES | COCCN1CCN(C(=O)[C@H](CN)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1 |
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| InChI | InChI=1S/C21H31ClFN5O5S/c1-33-11-10-26-6-8-27(9-7-26)21(30)16(14-24)25-34(31,32)18-13-15(23)12-17(20(18)22)28-5-3-2-4-19(28)29/h12-13,16,25H,2-11,14,24H2,1H3/t16-/m0/s1 |
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| InChIKey | FAPXFPKQPHCSIJ-INIZCTEOSA-N |
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| XLogP | 0.39 |
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| TPSA | 125.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.03 |
| LogP ≤ 5 | 0.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide (CID 70662410) is N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide is COCCN1CCN(C(=O)[C@H](CN)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1.
What is the InChIKey of N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The InChIKey is FAPXFPKQPHCSIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31ClFN5O5S/c1-33-11-10-26-6-8-27(9-7-26)21(30)16(14-24)25-34(31,32)18-13-15(23)12-17(20(18)22)28-5-3-2-4-19(28)29/h12-13,16,25H,2-11,14,24H2,1H3/t16-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide has a molecular weight of 520.03 g/mol, XLogP of 0.39, 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-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 70662410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).