1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide

C12H18F3N3O4S2 — CID 119988277

IUPAC1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
SMILESCC(C)(N)CNS(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C12H18F3N3O4S2/c1-11(2,16)7-17-23(19,20)9-3-5-10(6-4-9)24(21,22)18-8-12(13,14)15/h3-6,17-18H,7-8,16H2,1-2H3
InChIKeyQWJLIXRLYKUDQK-UHFFFAOYSA-N
MW389.42 g/mol
LogP0.54
Rot. Bonds7

About 1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide

1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide (PubChem CID 119988277) has the molecular formula C12H18F3N3O4S2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
PubChem CID119988277
Molecular FormulaC12H18F3N3O4S2
Molecular Weight389.42 g/mol
Exact Mass389.07
IUPAC Name1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
SMILESCC(C)(N)CNS(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C12H18F3N3O4S2/c1-11(2,16)7-17-23(19,20)9-3-5-10(6-4-9)24(21,22)18-8-12(13,14)15/h3-6,17-18H,7-8,16H2,1-2H3
InChIKeyQWJLIXRLYKUDQK-UHFFFAOYSA-N
XLogP0.54
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-4-fluorobenzenesulfonamide;hydrochloride
CID 119988167
4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 4962703
N-(2-amino-2-methylpropyl)-4-chlorobenzenesulfonamide;hydrochloride
CID 119988011
4-hydrazinyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43454892
4-(2,2,2-trifluoroethylsulfamoyl)benzenesulfonyl chloride
CID 43096777
4-hydroxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43135522
N-(2-amino-2-methylpropyl)benzenesulfonamide;hydrochloride
CID 90081725
N-(2-amino-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 115303620
N-(2-amino-2-methylpropyl)-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119988328
4-amino-N-(2,2-difluoropropyl)benzenesulfonamide
CID 71579055
N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide
CID 130184477
4-phenyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 3734615

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide (CID 119988277) is 1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide is CC(C)(N)CNS(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
The InChIKey is QWJLIXRLYKUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O4S2/c1-11(2,16)7-17-23(19,20)9-3-5-10(6-4-9)24(21,22)18-8-12(13,14)15/h3-6,17-18H,7-8,16H2,1-2H3.
What are the key properties of 1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide has a molecular weight of 389.42 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 119988277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).