About [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride
[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride (PubChem CID 176887915) has the molecular formula C33H34ClN3O6S
and a molecular weight of 636.17 g/mol. Its IUPAC name is [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride.
Molecular Properties
| Compound Name | [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride |
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| PubChem CID | 176887915 |
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| Molecular Formula | C33H34ClN3O6S |
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| Molecular Weight | 636.17 g/mol |
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| Exact Mass | 635.19 |
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| IUPAC Name | [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride |
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| SMILES | CNCCCN(Cc1c(-c2c(O)ccc3ccccc23)cc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)C(=O)O.Cl |
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| InChI | InChI=1S/C33H33N3O6S.ClH/c1-34-18-7-19-36(33(38)39)21-29-26-10-5-6-11-27(26)30(35-43(40,41)24-15-13-23(42-2)14-16-24)20-28(29)32-25-9-4-3-8-22(25)12-17-31(32)37;/h3-6,8-17,20,34-35,37H,7,18-19,21H2,1-2H3,(H,38,39);1H |
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| InChIKey | YZFOYZXPHKWETB-UHFFFAOYSA-N |
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| XLogP | 6.69 |
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| TPSA | 128.20 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.17 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 4 |
| 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 [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride?
The IUPAC name of [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride (CID 176887915) is [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride.
What is the SMILES notation for [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride?
The canonical SMILES for [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride is CNCCCN(Cc1c(-c2c(O)ccc3ccccc23)cc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)C(=O)O.Cl.
What is the InChIKey of [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride?
The InChIKey is YZFOYZXPHKWETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O6S.ClH/c1-34-18-7-19-36(33(38)39)21-29-26-10-5-6-11-27(26)30(35-43(40,41)24-15-13-23(42-2)14-16-24)20-28(29)32-25-9-4-3-8-22(25)12-17-31(32)37;/h3-6,8-17,20,34-35,37H,7,18-19,21H2,1-2H3,(H,38,39);1H.
What are the key properties of [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride?
[2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride has a molecular weight of 636.17 g/mol, XLogP of 6.69, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxynaphthalen-1-yl)-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]methyl-[3-(methylamino)propyl]carbamic acid;hydrochloride is sourced from PubChem (CID 176887915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).