4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide

C18H24N2O3S — CID 139446999

IUPAC4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide
SMILESCNC12C[C@H]3C[C@@H](C1)CC(NS(=O)(=O)c1ccc(C=O)cc1)(C3)C2
InChIInChI=1S/C18H24N2O3S/c1-19-17-7-14-6-15(8-17)10-18(9-14,12-17)20-24(22,23)16-4-2-13(11-21)3-5-16/h2-5,11,14-15,19-20H,6-10,12H2,1H3/t14-,15+,17?,18?
InChIKeyGEQFUEODRWKSST-BXXOZEPKSA-N
MW348.47 g/mol
LogP2.09
Rot. Bonds5

About 4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide

4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide (PubChem CID 139446999) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide.

Molecular Properties

Compound Name4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide
PubChem CID139446999
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide
SMILESCNC12C[C@H]3C[C@@H](C1)CC(NS(=O)(=O)c1ccc(C=O)cc1)(C3)C2
InChIInChI=1S/C18H24N2O3S/c1-19-17-7-14-6-15(8-17)10-18(9-14,12-17)20-24(22,23)16-4-2-13(11-21)3-5-16/h2-5,11,14-15,19-20H,6-10,12H2,1H3/t14-,15+,17?,18?
InChIKeyGEQFUEODRWKSST-BXXOZEPKSA-N
XLogP2.09
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide?
The IUPAC name of 4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide (CID 139446999) is 4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide.
What is the SMILES notation for 4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide?
The canonical SMILES for 4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide is CNC12C[C@H]3C[C@@H](C1)CC(NS(=O)(=O)c1ccc(C=O)cc1)(C3)C2.
What is the InChIKey of 4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide?
The InChIKey is GEQFUEODRWKSST-BXXOZEPKSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-19-17-7-14-6-15(8-17)10-18(9-14,12-17)20-24(22,23)16-4-2-13(11-21)3-5-16/h2-5,11,14-15,19-20H,6-10,12H2,1H3/t14-,15+,17?,18?.
What are the key properties of 4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide?
4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide has a molecular weight of 348.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N-[(5S,7R)-3-(methylamino)-1-adamantyl]benzenesulfonamide is sourced from PubChem (CID 139446999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).