N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide

C11H16BrN3O4S — CID 119975655

IUPACN-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Br)cc(S(=O)(=O)NC(C)(C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O4S/c1-7-9(12)4-8(5-10(7)15(16)17)20(18,19)14-11(2,3)6-13/h4-5,14H,6,13H2,1-3H3
InChIKeyIVWPYRRXVGTJSZ-UHFFFAOYSA-N
MW366.24 g/mol
LogP1.68
Rot. Bonds5

About N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide

N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 119975655) has the molecular formula C11H16BrN3O4S and a molecular weight of 366.24 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide
PubChem CID119975655
Molecular FormulaC11H16BrN3O4S
Molecular Weight366.24 g/mol
Exact Mass365.00
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Br)cc(S(=O)(=O)NC(C)(C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O4S/c1-7-9(12)4-8(5-10(7)15(16)17)20(18,19)14-11(2,3)6-13/h4-5,14H,6,13H2,1-3H3
InChIKeyIVWPYRRXVGTJSZ-UHFFFAOYSA-N
XLogP1.68
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 51.68
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

4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 2956165
[(4-Methyl-3-nitrophenyl)sulfonyl]prop-2-enylamine
CID 2889732
N-(2-bromophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2889886
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-[(1S)-1-(2-bromophenyl)ethyl]-4-fluoro-3-nitrobenzenesulfonamide
CID 8403295
N-[(1R)-1-(2-bromophenyl)ethyl]-4-fluoro-3-nitrobenzenesulfonamide
CID 8403296
N-(3-bromophenyl)-2-fluoro-4-methyl-5-nitrobenzenesulfonamide
CID 60331906
3-bromo-2-fluoro-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 65518556
3-bromo-N-ethyl-2-fluoro-5-nitrobenzenesulfonamide
CID 65520572
3-bromo-2-fluoro-5-nitro-N-propylbenzenesulfonamide
CID 65520573
3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
CID 114545203
3-bromo-2-fluoro-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616414

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide (CID 119975655) is N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide is Cc1c(Br)cc(S(=O)(=O)NC(C)(C)CN)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is IVWPYRRXVGTJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O4S/c1-7-9(12)4-8(5-10(7)15(16)17)20(18,19)14-11(2,3)6-13/h4-5,14H,6,13H2,1-3H3.
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide?
N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 366.24 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 119975655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).