N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride

C11H18ClN3O4S — CID 119988333

IUPACN-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)N)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H17N3O4S.ClH/c1-8-4-5-9(6-10(8)14(15)16)19(17,18)13-7-11(2,3)12;/h4-6,13H,7,12H2,1-3H3;1H
InChIKeyILRPUEYLGSQTLI-UHFFFAOYSA-N
MW323.80 g/mol
LogP1.34
Rot. Bonds5

About N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride

N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119988333) has the molecular formula C11H18ClN3O4S and a molecular weight of 323.80 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID119988333
Molecular FormulaC11H18ClN3O4S
Molecular Weight323.80 g/mol
Exact Mass323.07
IUPAC NameN-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)N)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H17N3O4S.ClH/c1-8-4-5-9(6-10(8)14(15)16)19(17,18)13-7-11(2,3)12;/h4-6,13H,7,12H2,1-3H3;1H
InChIKeyILRPUEYLGSQTLI-UHFFFAOYSA-N
XLogP1.34
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 51.34
H-Bond Donors ≤ 52
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-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 66174433
N-(2-amino-2-ethylbutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119990091
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-(2-amino-2-methylpropyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988055
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 119998649
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride (CID 119988333) is N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NCC(C)(C)N)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is ILRPUEYLGSQTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S.ClH/c1-8-4-5-9(6-10(8)14(15)16)19(17,18)13-7-11(2,3)12;/h4-6,13H,7,12H2,1-3H3;1H.
What are the key properties of N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride?
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 323.80 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119988333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).