N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide

C19H26N2O2S — CID 561246

IUPACN-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide
SMILESCC(=NNS(=O)(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2O2S/c1-13-3-5-18(6-4-13)24(22,23)21-20-14(2)19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,15-17,21H,7-12H2,1-2H3
InChIKeyZRSKZWIXAGMHOK-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.87
Rot. Bonds4

About N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide

N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide (PubChem CID 561246) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide
PubChem CID561246
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC NameN-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide
SMILESCC(=NNS(=O)(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2O2S/c1-13-3-5-18(6-4-13)24(22,23)21-20-14(2)19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,15-17,21H,7-12H2,1-2H3
InChIKeyZRSKZWIXAGMHOK-UHFFFAOYSA-N
XLogP3.87
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide (CID 561246) is N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide is CC(=NNS(=O)(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is ZRSKZWIXAGMHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-13-3-5-18(6-4-13)24(22,23)21-20-14(2)19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,15-17,21H,7-12H2,1-2H3.
What are the key properties of N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide?
N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 346.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 561246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).