1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide

C17H28N2O5S2 — CID 4617022

IUPAC1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H28N2O5S2/c1-4-5-11-18-25(20,21)15-6-8-16(9-7-15)26(22,23)19-14-10-12-24-17(2,3)13-14/h6-9,14,18-19H,4-5,10-13H2,1-3H3
InChIKeyBWRVULHYAABXNZ-UHFFFAOYSA-N
MW404.55 g/mol
LogP2.00
Rot. Bonds8

About 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide

1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide (PubChem CID 4617022) has the molecular formula C17H28N2O5S2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide
PubChem CID4617022
Molecular FormulaC17H28N2O5S2
Molecular Weight404.55 g/mol
Exact Mass404.14
IUPAC Name1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H28N2O5S2/c1-4-5-11-18-25(20,21)15-6-8-16(9-7-15)26(22,23)19-14-10-12-24-17(2,3)13-14/h6-9,14,18-19H,4-5,10-13H2,1-3H3
InChIKeyBWRVULHYAABXNZ-UHFFFAOYSA-N
XLogP2.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2,2-dimethyloxan-4-yl)-4-(ethylamino)benzenesulfonamide
CID 83035482
4-amino-N-(2,2-dimethyloxan-4-yl)benzenesulfonamide
CID 83027811
4-acetyl-N-(2,2-dimethyloxan-4-yl)benzenesulfonamide
CID 115563563
N-(2,2-dimethyloxan-4-yl)-4-(1-hydroxyethyl)benzenesulfonamide
CID 83035231
4-amino-N-(2,2-dimethyloxan-4-yl)-3-methylbenzenesulfonamide
CID 83026925
N-(2,2-dimethyloxan-4-yl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 648544
N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 1459677
1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide
CID 119962220
N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-4-sulfonamide
CID 113336491
N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-(propylsulfamoyl)benzamide
CID 135119424
N-(2,2-dimethyloxan-4-yl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 106075167
4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride
CID 119964978

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide (CID 4617022) is 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide is CCCCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1.
What is the InChIKey of 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide?
The InChIKey is BWRVULHYAABXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S2/c1-4-5-11-18-25(20,21)15-6-8-16(9-7-15)26(22,23)19-14-10-12-24-17(2,3)13-14/h6-9,14,18-19H,4-5,10-13H2,1-3H3.
What are the key properties of 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide?
1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide has a molecular weight of 404.55 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide is sourced from PubChem (CID 4617022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).