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

C13H22ClN3O4S — CID 119991822

IUPACN-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)N(C)CC(C)(C)CN)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H21N3O4S.ClH/c1-10-7-11(5-6-12(10)16(17)18)21(19,20)15(4)9-13(2,3)8-14;/h5-7H,8-9,14H2,1-4H3;1H
InChIKeyZVPJXGVGNNKZJX-UHFFFAOYSA-N
MW351.86 g/mol
LogP1.93
Rot. Bonds6

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

N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119991822) has the molecular formula C13H22ClN3O4S and a molecular weight of 351.86 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID119991822
Molecular FormulaC13H22ClN3O4S
Molecular Weight351.86 g/mol
Exact Mass351.10
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc(S(=O)(=O)N(C)CC(C)(C)CN)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H21N3O4S.ClH/c1-10-7-11(5-6-12(10)16(17)18)21(19,20)15(4)9-13(2,3)8-14;/h5-7H,8-9,14H2,1-4H3;1H
InChIKeyZVPJXGVGNNKZJX-UHFFFAOYSA-N
XLogP1.93
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 51.93
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)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991390
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
N-(3-amino-2,2-dimethylpropyl)-N,4-dimethyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119991472
N-(3-amino-2,2-dimethylpropyl)-4-fluoro-N,3,5-trimethylbenzenesulfonamide;hydrochloride
CID 119991563
N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide
CID 120712282
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-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

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride (CID 119991822) is N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride is Cc1cc(S(=O)(=O)N(C)CC(C)(C)CN)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is ZVPJXGVGNNKZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S.ClH/c1-10-7-11(5-6-12(10)16(17)18)21(19,20)15(4)9-13(2,3)8-14;/h5-7H,8-9,14H2,1-4H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 351.86 g/mol, XLogP of 1.93, 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)-N,3-dimethyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119991822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).