N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride

C12H19BrClN3O4S — CID 119991390

IUPACN-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1.Cl
InChIInChI=1S/C12H18BrN3O4S.ClH/c1-12(2,7-14)8-15(3)21(19,20)9-4-5-11(16(17)18)10(13)6-9;/h4-6H,7-8,14H2,1-3H3;1H
InChIKeyJZUPOAXPTRYSCJ-UHFFFAOYSA-N
MW416.73 g/mol
LogP2.38
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119991390) has the molecular formula C12H19BrClN3O4S and a molecular weight of 416.73 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID119991390
Molecular FormulaC12H19BrClN3O4S
Molecular Weight416.73 g/mol
Exact Mass415.00
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1.Cl
InChIInChI=1S/C12H18BrN3O4S.ClH/c1-12(2,7-14)8-15(3)21(19,20)9-4-5-11(16(17)18)10(13)6-9;/h4-6H,7-8,14H2,1-3H3;1H
InChIKeyJZUPOAXPTRYSCJ-UHFFFAOYSA-N
XLogP2.38
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.73
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991822
N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
CID 79653090
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119991423
N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742614
N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide
CID 79645775
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;hydrochloride
CID 119991436
N-(3-amino-2,2-dimethylpropyl)-N,4-dimethyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119991472
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119991645
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120712188
N-(3-amino-2,2-dimethylpropyl)-3-iodo-N-methylbenzenesulfonamide;hydrochloride
CID 119991890

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride (CID 119991390) is N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride is CN(CC(C)(C)CN)S(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is JZUPOAXPTRYSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O4S.ClH/c1-12(2,7-14)8-15(3)21(19,20)9-4-5-11(16(17)18)10(13)6-9;/h4-6H,7-8,14H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 416.73 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119991390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).