About N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 11999405) has the molecular formula C34H32FN5O2S2
and a molecular weight of 625.80 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide.
Molecular Properties
| Compound Name | N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide |
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| PubChem CID | 11999405 |
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| Molecular Formula | C34H32FN5O2S2 |
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| Molecular Weight | 625.80 g/mol |
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| Exact Mass | 625.20 |
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| IUPAC Name | N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide |
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| SMILES | CN1CCN(Cc2ccc(-c3cnc4[nH]c5ccc(N(C)S(=O)(=O)c6cccs6)cc5c4c3-c3ccc(F)cc3)cc2)CC1 |
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| InChI | InChI=1S/C34H32FN5O2S2/c1-38-15-17-40(18-16-38)22-23-5-7-24(8-6-23)29-21-36-34-33(32(29)25-9-11-26(35)12-10-25)28-20-27(13-14-30(28)37-34)39(2)44(41,42)31-4-3-19-43-31/h3-14,19-21H,15-18,22H2,1-2H3,(H,36,37) |
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| InChIKey | PCBAXGUECKKXEB-UHFFFAOYSA-N |
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| XLogP | 6.82 |
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| TPSA | 72.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 625.80 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide (CID 11999405) is N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide is CN1CCN(Cc2ccc(-c3cnc4[nH]c5ccc(N(C)S(=O)(=O)c6cccs6)cc5c4c3-c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is PCBAXGUECKKXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O2S2/c1-38-15-17-40(18-16-38)22-23-5-7-24(8-6-23)29-21-36-34-33(32(29)25-9-11-26(35)12-10-25)28-20-27(13-14-30(28)37-34)39(2)44(41,42)31-4-3-19-43-31/h3-14,19-21H,15-18,22H2,1-2H3,(H,36,37).
What are the key properties of N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 625.80 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 11999405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).