N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide

C26H38N4O3S — CID 135233444

IUPACN-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide
SMILESCNc1nc(C2CCC(C)(C)C(NS(=O)(=O)c3ccc(C=O)cc3)C2)ccc1NCC(C)(C)C
InChIInChI=1S/C26H38N4O3S/c1-25(2,3)17-28-22-12-11-21(29-24(22)27-6)19-13-14-26(4,5)23(15-19)30-34(32,33)20-9-7-18(16-31)8-10-20/h7-12,16,19,23,28,30H,13-15,17H2,1-6H3,(H,27,29)
InChIKeyFMAGCECKQZMMPO-UHFFFAOYSA-N
MW486.68 g/mol
LogP5.03
Rot. Bonds8

About N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide

N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide (PubChem CID 135233444) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide
PubChem CID135233444
Molecular FormulaC26H38N4O3S
Molecular Weight486.68 g/mol
Exact Mass486.27
IUPAC NameN-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide
SMILESCNc1nc(C2CCC(C)(C)C(NS(=O)(=O)c3ccc(C=O)cc3)C2)ccc1NCC(C)(C)C
InChIInChI=1S/C26H38N4O3S/c1-25(2,3)17-28-22-12-11-21(29-24(22)27-6)19-13-14-26(4,5)23(15-19)30-34(32,33)20-9-7-18(16-31)8-10-20/h7-12,16,19,23,28,30H,13-15,17H2,1-6H3,(H,27,29)
InChIKeyFMAGCECKQZMMPO-UHFFFAOYSA-N
XLogP5.03
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide?
The IUPAC name of N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide (CID 135233444) is N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide.
What is the SMILES notation for N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide?
The canonical SMILES for N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide is CNc1nc(C2CCC(C)(C)C(NS(=O)(=O)c3ccc(C=O)cc3)C2)ccc1NCC(C)(C)C.
What is the InChIKey of N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide?
The InChIKey is FMAGCECKQZMMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-25(2,3)17-28-22-12-11-21(29-24(22)27-6)19-13-14-26(4,5)23(15-19)30-34(32,33)20-9-7-18(16-31)8-10-20/h7-12,16,19,23,28,30H,13-15,17H2,1-6H3,(H,27,29).
What are the key properties of N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide?
N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide has a molecular weight of 486.68 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(2,2-dimethylpropylamino)-6-(methylamino)-2-pyridinyl]-2,2-dimethylcyclohexyl]-4-formylbenzenesulfonamide is sourced from PubChem (CID 135233444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).