About N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide
N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide (PubChem CID 70662421) has the molecular formula C21H29ClFN5O4S
and a molecular weight of 502.01 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide |
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| PubChem CID | 70662421 |
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| Molecular Formula | C21H29ClFN5O4S |
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| Molecular Weight | 502.01 g/mol |
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| Exact Mass | 501.16 |
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| IUPAC Name | N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide |
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| SMILES | NC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1 |
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| InChI | InChI=1S/C21H29ClFN5O4S/c22-20-17(28-6-2-1-3-19(28)29)11-14(23)12-18(20)33(31,32)25-16(13-24)21(30)27-9-7-26(8-10-27)15-4-5-15/h11-12,15-16,25H,1-10,13,24H2/t16-/m0/s1 |
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| InChIKey | WWVUATFOLAXBGM-INIZCTEOSA-N |
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| XLogP | 0.91 |
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| TPSA | 116.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.01 |
| LogP ≤ 5 | 0.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide (CID 70662421) is N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide is NC[C@H](NS(=O)(=O)c1cc(F)cc(N2CCCCC2=O)c1Cl)C(=O)N1CCN(C2CC2)CC1.
What is the InChIKey of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
The InChIKey is WWVUATFOLAXBGM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29ClFN5O4S/c22-20-17(28-6-2-1-3-19(28)29)11-14(23)12-18(20)33(31,32)25-16(13-24)21(30)27-9-7-26(8-10-27)15-4-5-15/h11-12,15-16,25H,1-10,13,24H2/t16-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide?
N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide has a molecular weight of 502.01 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 70662421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).