About N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide
N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide (PubChem CID 132939137) has the molecular formula C35H45Cl2NO3S
and a molecular weight of 630.72 g/mol. Its IUPAC name is N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide |
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| PubChem CID | 132939137 |
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| Molecular Formula | C35H45Cl2NO3S |
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| Molecular Weight | 630.72 g/mol |
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| Exact Mass | 629.25 |
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| IUPAC Name | N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide |
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| SMILES | CCCCCCCCCCCCCC/C(=C\Cl)N(c1cccc2c(O/C(=C/Cl)c3ccccc3)cccc12)S(C)(=O)=O |
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| InChI | InChI=1S/C35H45Cl2NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-30(27-36)38(42(2,39)40)33-25-18-24-32-31(33)23-19-26-34(32)41-35(28-37)29-20-15-14-16-21-29/h14-16,18-21,23-28H,3-13,17,22H2,1-2H3/b30-27+,35-28+ |
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| InChIKey | VQGBJEDNGRMMJF-XAGSPXCVSA-N |
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| XLogP | 11.39 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 630.72 |
| LogP ≤ 5 | 11.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide?
The IUPAC name of N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide (CID 132939137) is N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide.
What is the SMILES notation for N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide?
The canonical SMILES for N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide is CCCCCCCCCCCCCC/C(=C\Cl)N(c1cccc2c(O/C(=C/Cl)c3ccccc3)cccc12)S(C)(=O)=O.
What is the InChIKey of N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide?
The InChIKey is VQGBJEDNGRMMJF-XAGSPXCVSA-N. The full InChI is InChI=1S/C35H45Cl2NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-30(27-36)38(42(2,39)40)33-25-18-24-32-31(33)23-19-26-34(32)41-35(28-37)29-20-15-14-16-21-29/h14-16,18-21,23-28H,3-13,17,22H2,1-2H3/b30-27+,35-28+.
What are the key properties of N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide?
N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide has a molecular weight of 630.72 g/mol, XLogP of 11.39, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 132939137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).