About N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide
N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide (PubChem CID 169251922) has the molecular formula C27H34Cl2N4O3S
and a molecular weight of 565.57 g/mol. Its IUPAC name is N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide |
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| PubChem CID | 169251922 |
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| Molecular Formula | C27H34Cl2N4O3S |
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| Molecular Weight | 565.57 g/mol |
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| Exact Mass | 564.17 |
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| IUPAC Name | N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide |
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| SMILES | CC(C)(c1ccc(N2CCN(C3CC(NS(C)(=O)=O)C3)CC2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
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| InChI | InChI=1S/C27H34Cl2N4O3S/c1-27(2,21-14-19(18-30)26(25(29)15-21)36-13-8-28)20-4-6-23(7-5-20)32-9-11-33(12-10-32)24-16-22(17-24)31-37(3,34)35/h4-7,14-15,22,24,31H,8-13,16-17H2,1-3H3 |
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| InChIKey | DGTZFJSTYDNEOR-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 85.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.57 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide (CID 169251922) is N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide is CC(C)(c1ccc(N2CCN(C3CC(NS(C)(=O)=O)C3)CC2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide?
The InChIKey is DGTZFJSTYDNEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3S/c1-27(2,21-14-19(18-30)26(25(29)15-21)36-13-8-28)20-4-6-23(7-5-20)32-9-11-33(12-10-32)24-16-22(17-24)31-37(3,34)35/h4-7,14-15,22,24,31H,8-13,16-17H2,1-3H3.
What are the key properties of N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide?
N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide has a molecular weight of 565.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]piperazin-1-yl]cyclobutyl]methanesulfonamide is sourced from PubChem (CID 169251922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).