About N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 129242468) has the molecular formula C31H37ClFN3O4S
and a molecular weight of 602.17 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide |
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| PubChem CID | 129242468 |
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| Molecular Formula | C31H37ClFN3O4S |
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| Molecular Weight | 602.17 g/mol |
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| Exact Mass | 601.22 |
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| IUPAC Name | N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide |
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| SMILES | CC(C)N(CCCCN)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F |
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| InChI | InChI=1S/C31H37ClFN3O4S/c1-21(2)36(16-6-5-14-34)41(37,38)30-17-22(27(32)18-28(30)33)20-39-31(12-13-31)26-19-35-15-11-24(26)25-7-3-4-8-29(25)40-23-9-10-23/h3-4,7-8,11,15,17-19,21,23H,5-6,9-10,12-14,16,20,34H2,1-2H3 |
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| InChIKey | AKDUVPSTQKNRSH-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 94.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.17 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide (CID 129242468) is N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCCCN)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F.
What is the InChIKey of N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is AKDUVPSTQKNRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN3O4S/c1-21(2)36(16-6-5-14-34)41(37,38)30-17-22(27(32)18-28(30)33)20-39-31(12-13-31)26-19-35-15-11-24(26)25-7-3-4-8-29(25)40-23-9-10-23/h3-4,7-8,11,15,17-19,21,23H,5-6,9-10,12-14,16,20,34H2,1-2H3.
What are the key properties of N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 602.17 g/mol, XLogP of 6.43, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 129242468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).