benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium

C15H16N2O3S2Y-2 — CID 59870130

IUPACbenzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium
SMILESCc1cc[c-]cc1S(=O)(=O)NCS.[NH-]C(=O)c1ccccc1.[Y]
InChIInChI=1S/C8H10NO2S2.C7H7NO.Y/c1-7-4-2-3-5-8(7)13(10,11)9-6-12;8-7(9)6-4-2-1-3-5-6;/h2,4-5,9,12H,6H2,1H3;1-5H,(H2,8,9);/q-1;;/p-1
InChIKeyCHVWRQNRYMYZGV-UHFFFAOYSA-M
MW425.34 g/mol
LogP2.84
Rot. Bonds4

About benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium

benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium (PubChem CID 59870130) has the molecular formula C15H16N2O3S2Y-2 and a molecular weight of 425.34 g/mol. Its IUPAC name is benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium.

Molecular Properties

Compound Namebenzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium
PubChem CID59870130
Molecular FormulaC15H16N2O3S2Y-2
Molecular Weight425.34 g/mol
Exact Mass424.97
IUPAC Namebenzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium
SMILESCc1cc[c-]cc1S(=O)(=O)NCS.[NH-]C(=O)c1ccccc1.[Y]
InChIInChI=1S/C8H10NO2S2.C7H7NO.Y/c1-7-4-2-3-5-8(7)13(10,11)9-6-12;8-7(9)6-4-2-1-3-5-6;/h2,4-5,9,12H,6H2,1H3;1-5H,(H2,8,9);/q-1;;/p-1
InChIKeyCHVWRQNRYMYZGV-UHFFFAOYSA-M
XLogP2.84
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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benzoic acid;2-methylbenzenesulfonyl chloride
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CID 53103847
2-[(2-methylphenyl)sulfonylamino]ethylurea
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5-acetyl-2-methyl-N-propylbenzenesulfonamide
CID 39357440
N-(4-chloro-2-methylphenyl)-2-[(2-methylphenyl)sulfonylamino]acetamide
CID 112998153
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methylpyridine-3-sulfonamide
CID 124890385
N-(4-chlorophenyl)-2-[(2-methylphenyl)sulfonylamino]acetamide
CID 112997960

Frequently Asked Questions

What is the IUPAC name of benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium?
The IUPAC name of benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium (CID 59870130) is benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium.
What is the SMILES notation for benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium?
The canonical SMILES for benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium is Cc1cc[c-]cc1S(=O)(=O)NCS.[NH-]C(=O)c1ccccc1.[Y].
What is the InChIKey of benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium?
The InChIKey is CHVWRQNRYMYZGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10NO2S2.C7H7NO.Y/c1-7-4-2-3-5-8(7)13(10,11)9-6-12;8-7(9)6-4-2-1-3-5-6;/h2,4-5,9,12H,6H2,1H3;1-5H,(H2,8,9);/q-1;;/p-1.
What are the key properties of benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium?
benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium has a molecular weight of 425.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoylazanide;2-methyl-N-(sulfanylmethyl)benzene-5-ide-1-sulfonamide;yttrium is sourced from PubChem (CID 59870130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).