3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide

C18H33N3O2S — CID 20706585

IUPAC3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(C)(C)CCCCN)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C18H33N3O2S/c1-15(2)13-21(14-18(3,4)10-5-6-11-19)24(22,23)17-9-7-8-16(20)12-17/h7-9,12,15H,5-6,10-11,13-14,19-20H2,1-4H3
InChIKeyLSHHTWDKHHAIJE-UHFFFAOYSA-N
MW355.55 g/mol
LogP3.07
Rot. Bonds10

About 3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide

3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 20706585) has the molecular formula C18H33N3O2S and a molecular weight of 355.55 g/mol. Its IUPAC name is 3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID20706585
Molecular FormulaC18H33N3O2S
Molecular Weight355.55 g/mol
Exact Mass355.23
IUPAC Name3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(C)(C)CCCCN)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C18H33N3O2S/c1-15(2)13-21(14-18(3,4)10-5-6-11-19)24(22,23)17-9-7-8-16(20)12-17/h7-9,12,15H,5-6,10-11,13-14,19-20H2,1-4H3
InChIKeyLSHHTWDKHHAIJE-UHFFFAOYSA-N
XLogP3.07
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide (CID 20706585) is 3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CC(C)(C)CCCCN)S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is LSHHTWDKHHAIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2S/c1-15(2)13-21(14-18(3,4)10-5-6-11-19)24(22,23)17-9-7-8-16(20)12-17/h7-9,12,15H,5-6,10-11,13-14,19-20H2,1-4H3.
What are the key properties of 3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide?
3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 355.55 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 20706585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).