CID 57349684

C18H18CaN6O6S2 — CID 57349684

IUPAC—
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC#N)cc1.CC(=O)Nc1ccc(S(=O)(=O)NC#N)cc1.[Ca]
InChIInChI=1S/2C9H9N3O3S.Ca/c2*1-7(13)12-8-2-4-9(5-3-8)16(14,15)11-6-10;/h2*2-5,11H,1H3,(H,12,13);
InChIKeySVEJXATWBBIDGB-UHFFFAOYSA-N
MW518.59 g/mol
LogP0.43
Rot. Bonds6

About CID 57349684

CID 57349684 (PubChem CID 57349684) has the molecular formula C18H18CaN6O6S2 and a molecular weight of 518.59 g/mol.

Molecular Properties

Compound NameCID 57349684
PubChem CID57349684
Molecular FormulaC18H18CaN6O6S2
Molecular Weight518.59 g/mol
Exact Mass518.04
IUPAC Name—
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC#N)cc1.CC(=O)Nc1ccc(S(=O)(=O)NC#N)cc1.[Ca]
InChIInChI=1S/2C9H9N3O3S.Ca/c2*1-7(13)12-8-2-4-9(5-3-8)16(14,15)11-6-10;/h2*2-5,11H,1H3,(H,12,13);
InChIKeySVEJXATWBBIDGB-UHFFFAOYSA-N
XLogP0.43
TPSA198.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

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4-acetamidobenzene(18F)sulfonyl fluoride
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4-acetamidobenzenesulfonic acid chloride
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N-[4-[[4-(propan-2-ylamino)phenyl]sulfamoyl]phenyl]acetamide
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N-[4-[(2,3,4,5,6-pentafluorophenyl)sulfamoyl]phenyl]acetamide
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N-[4-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]acetamide
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N-(4-carbamoylsulfonylphenyl)acetamide
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[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of CID 57349684?
The IUPAC name of CID 57349684 (CID 57349684) is not available.
What is the SMILES notation for CID 57349684?
The canonical SMILES for CID 57349684 is CC(=O)Nc1ccc(S(=O)(=O)NC#N)cc1.CC(=O)Nc1ccc(S(=O)(=O)NC#N)cc1.[Ca].
What is the InChIKey of CID 57349684?
The InChIKey is SVEJXATWBBIDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9N3O3S.Ca/c2*1-7(13)12-8-2-4-9(5-3-8)16(14,15)11-6-10;/h2*2-5,11H,1H3,(H,12,13);.
What are the key properties of CID 57349684?
CID 57349684 has a molecular weight of 518.59 g/mol, XLogP of 0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57349684 is sourced from PubChem (CID 57349684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).