sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide

C12H17N2NaO3S — CID 23690448

IUPACsodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide
SMILESCCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+]
InChIInChI=1S/C12H18N2O3S.Na/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);/q;+1/p-1
InChIKeyQKHDBRQBSNZFAK-UHFFFAOYSA-M
MW292.34 g/mol
LogP-0.43
Rot. Bonds5

About sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide

sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide (PubChem CID 23690448) has the molecular formula C12H17N2NaO3S and a molecular weight of 292.34 g/mol. Its IUPAC name is sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Namesodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide
PubChem CID23690448
Molecular FormulaC12H17N2NaO3S
Molecular Weight292.34 g/mol
Exact Mass292.09
IUPAC Namesodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide
SMILESCCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+]
InChIInChI=1S/C12H18N2O3S.Na/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);/q;+1/p-1
InChIKeyQKHDBRQBSNZFAK-UHFFFAOYSA-M
XLogP-0.43
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide?
The IUPAC name of sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide (CID 23690448) is sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide is CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+].
What is the InChIKey of sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide?
The InChIKey is QKHDBRQBSNZFAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O3S.Na/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);/q;+1/p-1.
What are the key properties of sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide?
sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide has a molecular weight of 292.34 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium butylcarbamoyl-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 23690448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).