About [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane
[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane (PubChem CID 161186653) has the molecular formula C21H25Cl2FN6O4S
and a molecular weight of 547.44 g/mol. Its IUPAC name is [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane.
Molecular Properties
| Compound Name | [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane |
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| PubChem CID | 161186653 |
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| Molecular Formula | C21H25Cl2FN6O4S |
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| Molecular Weight | 547.44 g/mol |
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| Exact Mass | 546.10 |
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| IUPAC Name | [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane |
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| SMILES | C.C[C@H](COC(=O)NCCCn1cnnn1)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C20H21Cl2FN6O4S.CH4/c1-14(12-33-20(30)24-9-2-10-28-13-25-26-27-28)29(19-11-16(22)5-8-18(19)23)34(31,32)17-6-3-15(21)4-7-17;/h3-8,11,13-14H,2,9-10,12H2,1H3,(H,24,30);1H4/t14-;/m1./s1 |
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| InChIKey | UTDYZXPQGXOVAJ-PFEQFJNWSA-N |
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| XLogP | 4.16 |
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| TPSA | 119.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.44 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane?
The IUPAC name of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane (CID 161186653) is [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane.
What is the SMILES notation for [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane?
The canonical SMILES for [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane is C.C[C@H](COC(=O)NCCCn1cnnn1)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane?
The InChIKey is UTDYZXPQGXOVAJ-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H21Cl2FN6O4S.CH4/c1-14(12-33-20(30)24-9-2-10-28-13-25-26-27-28)29(19-11-16(22)5-8-18(19)23)34(31,32)17-6-3-15(21)4-7-17;/h3-8,11,13-14H,2,9-10,12H2,1H3,(H,24,30);1H4/t14-;/m1./s1.
What are the key properties of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane?
[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane has a molecular weight of 547.44 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propyl] N-[3-(tetrazol-1-yl)propyl]carbamate;methane is sourced from PubChem (CID 161186653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).