About N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane
N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane (PubChem CID 69044861) has the molecular formula C27H29ClN4O3S
and a molecular weight of 525.07 g/mol. Its IUPAC name is N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane.
Molecular Properties
| Compound Name | N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane |
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| PubChem CID | 69044861 |
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| Molecular Formula | C27H29ClN4O3S |
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| Molecular Weight | 525.07 g/mol |
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| Exact Mass | 524.16 |
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| IUPAC Name | N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane |
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| SMILES | C.O=C(C(CCn1ccnc1Cl)NS(=O)(=O)c1cccc2ccccc12)N1CCc2ccccc2C1 |
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| InChI | InChI=1S/C26H25ClN4O3S.CH4/c27-26-28-14-17-30(26)16-13-23(25(32)31-15-12-19-6-1-2-8-21(19)18-31)29-35(33,34)24-11-5-9-20-7-3-4-10-22(20)24;/h1-11,14,17,23,29H,12-13,15-16,18H2;1H4 |
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| InChIKey | KUXHMQHTELUTMO-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 84.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.07 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane?
The IUPAC name of N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane (CID 69044861) is N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane.
What is the SMILES notation for N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane?
The canonical SMILES for N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane is C.O=C(C(CCn1ccnc1Cl)NS(=O)(=O)c1cccc2ccccc12)N1CCc2ccccc2C1.
What is the InChIKey of N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane?
The InChIKey is KUXHMQHTELUTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S.CH4/c27-26-28-14-17-30(26)16-13-23(25(32)31-15-12-19-6-1-2-8-21(19)18-31)29-35(33,34)24-11-5-9-20-7-3-4-10-22(20)24;/h1-11,14,17,23,29H,12-13,15-16,18H2;1H4.
What are the key properties of N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane?
N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane has a molecular weight of 525.07 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroimidazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]naphthalene-1-sulfonamide;methane is sourced from PubChem (CID 69044861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).