About 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 86295741) has the molecular formula C30H27N3O4S
and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid |
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| PubChem CID | 86295741 |
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| Molecular Formula | C30H27N3O4S |
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| Molecular Weight | 525.63 g/mol |
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| Exact Mass | 525.17 |
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| IUPAC Name | 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid |
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| SMILES | CC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1 |
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| InChI | InChI=1S/C30H27N3O4S/c1-2-8-23-9-6-10-26(19-23)25-17-15-24(16-18-25)21-33(38(36,37)28-12-4-3-5-13-28)22-27-11-7-14-29(32-27)31-20-30(34)35/h3-7,9-19H,20-22H2,1H3,(H,31,32)(H,34,35) |
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| InChIKey | FEGCHTUTFJLCIS-UHFFFAOYSA-N |
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| XLogP | 5.01 |
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| TPSA | 99.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.63 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (CID 86295741) is 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is CC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is FEGCHTUTFJLCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4S/c1-2-8-23-9-6-10-26(19-23)25-17-15-24(16-18-25)21-33(38(36,37)28-12-4-3-5-13-28)22-27-11-7-14-29(32-27)31-20-30(34)35/h3-7,9-19H,20-22H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 525.63 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[benzenesulfonyl-[[4-(3-prop-1-ynylphenyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 86295741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).