N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide

C20H29N3O4S — CID 167131780

IUPACN-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1S(=O)(=O)NCCCCN(C)C
InChIInChI=1S/C20H29N3O4S/c1-15-12-17(14-23(4)20(15)24)16-8-9-19(18(13-16)27-5)28(25,26)21-10-6-7-11-22(2)3/h8-9,12-14,21H,6-7,10-11H2,1-5H3
InChIKeyBXAPDONGZVQOMF-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.99
Rot. Bonds9

About N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide

N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide (PubChem CID 167131780) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide
PubChem CID167131780
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1S(=O)(=O)NCCCCN(C)C
InChIInChI=1S/C20H29N3O4S/c1-15-12-17(14-23(4)20(15)24)16-8-9-19(18(13-16)27-5)28(25,26)21-10-6-7-11-22(2)3/h8-9,12-14,21H,6-7,10-11H2,1-5H3
InChIKeyBXAPDONGZVQOMF-UHFFFAOYSA-N
XLogP1.99
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide 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-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide (CID 167131780) is N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide is COc1cc(-c2cc(C)c(=O)n(C)c2)ccc1S(=O)(=O)NCCCCN(C)C.
What is the InChIKey of N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide?
The InChIKey is BXAPDONGZVQOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-15-12-17(14-23(4)20(15)24)16-8-9-19(18(13-16)27-5)28(25,26)21-10-6-7-11-22(2)3/h8-9,12-14,21H,6-7,10-11H2,1-5H3.
What are the key properties of N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide?
N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide has a molecular weight of 407.54 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 167131780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).