About 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 89376615) has the molecular formula C29H38ClIN6O3S
and a molecular weight of 713.09 g/mol. Its IUPAC name is 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide |
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| PubChem CID | 89376615 |
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| Molecular Formula | C29H38ClIN6O3S |
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| Molecular Weight | 713.09 g/mol |
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| Exact Mass | 712.15 |
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| IUPAC Name | 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide |
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| SMILES | O=S(=O)(NCC1CCC(CNc2nc(NCCN3CCOCC3)c3ccccc3n2)CC1)c1cc(Cl)cc(CI)c1 |
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| InChI | InChI=1S/C29H38ClIN6O3S/c30-24-15-23(18-31)16-25(17-24)41(38,39)34-20-22-7-5-21(6-8-22)19-33-29-35-27-4-2-1-3-26(27)28(36-29)32-9-10-37-11-13-40-14-12-37/h1-4,15-17,21-22,34H,5-14,18-20H2,(H2,32,33,35,36) |
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| InChIKey | IMEWTHOMWMBTRO-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 108.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 713.09 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (CID 89376615) is 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCC(CNc2nc(NCCN3CCOCC3)c3ccccc3n2)CC1)c1cc(Cl)cc(CI)c1.
What is the InChIKey of 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is IMEWTHOMWMBTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClIN6O3S/c30-24-15-23(18-31)16-25(17-24)41(38,39)34-20-22-7-5-21(6-8-22)19-33-29-35-27-4-2-1-3-26(27)28(36-29)32-9-10-37-11-13-40-14-12-37/h1-4,15-17,21-22,34H,5-14,18-20H2,(H2,32,33,35,36).
What are the key properties of 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 713.09 g/mol, XLogP of 5.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 89376615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).