N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride

C13H22ClN3O4S — CID 119989671

IUPACN-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCCC(N)(CC)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.Cl
InChIInChI=1S/C13H21N3O4S.ClH/c1-4-13(14,5-2)9-15-21(19,20)12-8-11(16(17)18)7-6-10(12)3;/h6-8,15H,4-5,9,14H2,1-3H3;1H
InChIKeySAJMYGUHGKCTHA-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.12
Rot. Bonds7

About N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride

N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119989671) has the molecular formula C13H22ClN3O4S and a molecular weight of 351.86 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID119989671
Molecular FormulaC13H22ClN3O4S
Molecular Weight351.86 g/mol
Exact Mass351.10
IUPAC NameN-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCCC(N)(CC)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.Cl
InChIInChI=1S/C13H21N3O4S.ClH/c1-4-13(14,5-2)9-15-21(19,20)12-8-11(16(17)18)7-6-10(12)3;/h6-8,15H,4-5,9,14H2,1-3H3;1H
InChIKeySAJMYGUHGKCTHA-UHFFFAOYSA-N
XLogP2.12
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.12
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-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-(2-amino-2-ethylbutyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711867
N-(2-amino-2-ethylbutyl)-5-bromo-2-methylbenzenesulfonamide
CID 115306000
N-(2-amino-2-ethylbutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119990091
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-amino-2-methylpropyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119988044
N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 119958870
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121085993

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride (CID 119989671) is N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride is CCC(N)(CC)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is SAJMYGUHGKCTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S.ClH/c1-4-13(14,5-2)9-15-21(19,20)12-8-11(16(17)18)7-6-10(12)3;/h6-8,15H,4-5,9,14H2,1-3H3;1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 351.86 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119989671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).