About N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide
N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide (PubChem CID 159329548) has the molecular formula C26H37N5O6S5
and a molecular weight of 675.95 g/mol. Its IUPAC name is N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide |
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| PubChem CID | 159329548 |
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| Molecular Formula | C26H37N5O6S5 |
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| Molecular Weight | 675.95 g/mol |
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| Exact Mass | 675.13 |
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| IUPAC Name | N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide |
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| SMILES | CCCN(CCNS(C)(=O)=O)c1ccc2c(c1)sc1c3ccc(N(CCNS(C)(=O)=O)CCNS(C)(=O)=O)cc3sc21 |
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| InChI | InChI=1S/C26H37N5O6S5/c1-5-13-30(14-10-27-40(2,32)33)19-6-8-21-23(17-19)38-26-22-9-7-20(18-24(22)39-25(21)26)31(15-11-28-41(3,34)35)16-12-29-42(4,36)37/h6-9,17-18,27-29H,5,10-16H2,1-4H3 |
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| InChIKey | LEUMFGPFYVUTIJ-UHFFFAOYSA-N |
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| XLogP | 2.94 |
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| TPSA | 144.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 675.95 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide (CID 159329548) is N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide is CCCN(CCNS(C)(=O)=O)c1ccc2c(c1)sc1c3ccc(N(CCNS(C)(=O)=O)CCNS(C)(=O)=O)cc3sc21.
What is the InChIKey of N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide?
The InChIKey is LEUMFGPFYVUTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O6S5/c1-5-13-30(14-10-27-40(2,32)33)19-6-8-21-23(17-19)38-26-22-9-7-20(18-24(22)39-25(21)26)31(15-11-28-41(3,34)35)16-12-29-42(4,36)37/h6-9,17-18,27-29H,5,10-16H2,1-4H3.
What are the key properties of N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide?
N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide has a molecular weight of 675.95 g/mol, XLogP of 2.94, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[bis[2-(methanesulfonamido)ethyl]amino]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]-propylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 159329548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).