4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide

C13H22N2O4S2 — CID 102609395

IUPAC4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide
SMILESCC(C)C(C)(C)CNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H22N2O4S2/c1-10(2)13(3,4)9-15-21(18,19)12-7-5-11(6-8-12)20(14,16)17/h5-8,10,15H,9H2,1-4H3,(H2,14,16,17)
InChIKeyVCBWOWKZIZYMJV-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.29
Rot. Bonds6

About 4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide

4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide (PubChem CID 102609395) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide
PubChem CID102609395
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide
SMILESCC(C)C(C)(C)CNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H22N2O4S2/c1-10(2)13(3,4)9-15-21(18,19)12-7-5-11(6-8-12)20(14,16)17/h5-8,10,15H,9H2,1-4H3,(H2,14,16,17)
InChIKeyVCBWOWKZIZYMJV-UHFFFAOYSA-N
XLogP1.29
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119988328
4-N-(2-ethylbutyl)benzene-1,4-disulfonamide
CID 115613409
2-(aminomethyl)-N-(2,2,3-trimethylbutyl)thiophene-3-sulfonamide
CID 114102326
4-N-(2-ethoxypropyl)benzene-1,4-disulfonamide
CID 115650655
N-(2-amino-2-methylpropyl)-4-butan-2-ylbenzenesulfonamide;hydrochloride
CID 119987953
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
CID 102609392
1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119988277
2-chloro-N-(2,2,3-trimethylbutyl)pyridine-3-sulfonamide
CID 102609400
N-(2,2-dimethylpropyl)-4-hydrazinylbenzenesulfonamide
CID 61168465
4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide
CID 43372522
N-(2-amino-2-methylpropyl)-4-chlorobenzenesulfonamide;hydrochloride
CID 119988011
4-amino-N-(2,2-difluoropropyl)benzenesulfonamide
CID 71579055

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide (CID 102609395) is 4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide is CC(C)C(C)(C)CNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide?
The InChIKey is VCBWOWKZIZYMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-10(2)13(3,4)9-15-21(18,19)12-7-5-11(6-8-12)20(14,16)17/h5-8,10,15H,9H2,1-4H3,(H2,14,16,17).
What are the key properties of 4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide?
4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide has a molecular weight of 334.46 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2,3-trimethylbutyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 102609395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).