3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride

C13H24ClN3O4S2 — CID 119985204

IUPAC3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride
SMILESCC(C)CC(C)(CN)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C13H23N3O4S2.ClH/c1-10(2)8-13(3,9-14)16-22(19,20)12-6-4-5-11(7-12)21(15,17)18;/h4-7,10,16H,8-9,14H2,1-3H3,(H2,15,17,18);1H
InChIKeyPWRRVHFUBSJHAG-UHFFFAOYSA-N
MW385.94 g/mol
LogP0.80
Rot. Bonds7

About 3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride

3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride (PubChem CID 119985204) has the molecular formula C13H24ClN3O4S2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride.

Molecular Properties

Compound Name3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride
PubChem CID119985204
Molecular FormulaC13H24ClN3O4S2
Molecular Weight385.94 g/mol
Exact Mass385.09
IUPAC Name3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride
SMILESCC(C)CC(C)(CN)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C13H23N3O4S2.ClH/c1-10(2)8-13(3,9-14)16-22(19,20)12-6-4-5-11(7-12)21(15,17)18;/h4-7,10,16H,8-9,14H2,1-3H3,(H2,15,17,18);1H
InChIKeyPWRRVHFUBSJHAG-UHFFFAOYSA-N
XLogP0.80
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-2,4-dimethylpentan-2-yl)benzenesulfonamide;hydrochloride
CID 84591010
3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzamide
CID 119984985
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromobenzenesulfonamide;hydrochloride
CID 119985372
N-(1-amino-2,4-dimethylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 115309909
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 119985221
5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzamide
CID 119985275
methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride
CID 119985415
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 86814096
N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoropyridine-3-sulfonamide;hydrochloride
CID 119985163
dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
CID 119985198
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119985312
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 119985053

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride?
The IUPAC name of 3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride (CID 119985204) is 3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride.
What is the SMILES notation for 3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride?
The canonical SMILES for 3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride is CC(C)CC(C)(CN)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1.Cl.
What is the InChIKey of 3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride?
The InChIKey is PWRRVHFUBSJHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S2.ClH/c1-10(2)8-13(3,9-14)16-22(19,20)12-6-4-5-11(7-12)21(15,17)18;/h4-7,10,16H,8-9,14H2,1-3H3,(H2,15,17,18);1H.
What are the key properties of 3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride?
3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride is sourced from PubChem (CID 119985204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).