About [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide
[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide (PubChem CID 90391719) has the molecular formula C21H23ClF3N5O2S2
and a molecular weight of 534.03 g/mol. Its IUPAC name is [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide.
Molecular Properties
| Compound Name | [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide |
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| PubChem CID | 90391719 |
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| Molecular Formula | C21H23ClF3N5O2S2 |
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| Molecular Weight | 534.03 g/mol |
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| Exact Mass | 533.09 |
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| IUPAC Name | [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide |
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| SMILES | CN1CCN(S(=O)(=O)c2ccc(-c3c(Cl)cc(NCSCNC#N)cc3C(F)(F)F)cc2)CC1 |
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| InChI | InChI=1S/C21H23ClF3N5O2S2/c1-29-6-8-30(9-7-29)34(31,32)17-4-2-15(3-5-17)20-18(21(23,24)25)10-16(11-19(20)22)28-14-33-13-27-12-26/h2-5,10-11,27-28H,6-9,13-14H2,1H3 |
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| InChIKey | LVRBUFILHHJYKT-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 88.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 534.03 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide?
The IUPAC name of [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide (CID 90391719) is [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide.
What is the SMILES notation for [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide?
The canonical SMILES for [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide is CN1CCN(S(=O)(=O)c2ccc(-c3c(Cl)cc(NCSCNC#N)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide?
The InChIKey is LVRBUFILHHJYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2S2/c1-29-6-8-30(9-7-29)34(31,32)17-4-2-15(3-5-17)20-18(21(23,24)25)10-16(11-19(20)22)28-14-33-13-27-12-26/h2-5,10-11,27-28H,6-9,13-14H2,1H3.
What are the key properties of [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide?
[3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide has a molecular weight of 534.03 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(trifluoromethyl)anilino]methylsulfanylmethylcyanamide is sourced from PubChem (CID 90391719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).