N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide

C17H19BrN2O4S — CID 169370316

IUPACN-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(Br)cc(C(C)(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19BrN2O4S/c1-11-5-7-13(8-6-11)25(23,24)19-16-14(18)9-12(17(2,3)4)10-15(16)20(21)22/h5-10,19H,1-4H3
InChIKeyUFNLFUAUBKLPGR-UHFFFAOYSA-N
MW427.32 g/mol
LogP4.76
Rot. Bonds4

About N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide

N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide (PubChem CID 169370316) has the molecular formula C17H19BrN2O4S and a molecular weight of 427.32 g/mol. Its IUPAC name is N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
PubChem CID169370316
Molecular FormulaC17H19BrN2O4S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC NameN-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(Br)cc(C(C)(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19BrN2O4S/c1-11-5-7-13(8-6-11)25(23,24)19-16-14(18)9-12(17(2,3)4)10-15(16)20(21)22/h5-10,19H,1-4H3
InChIKeyUFNLFUAUBKLPGR-UHFFFAOYSA-N
XLogP4.76
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-dibromo-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370091
N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370176
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373129
N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
CID 169371227
N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide
CID 169370175
2,6-dibromo-4-tert-butyl-N-(2-nitrophenyl)aniline
CID 170690718
N-(4-bromo-2,6-diiodophenyl)-4-methylbenzenesulfonamide
CID 169370885
N-(4-amino-2-bromo-6-methylphenyl)-4-methylbenzenesulfonamide
CID 100828238
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849
N-[2-hydroxy-4-nitro-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373053

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide (CID 169370316) is N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(Br)cc(C(C)(C)C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide?
The InChIKey is UFNLFUAUBKLPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4S/c1-11-5-7-13(8-6-11)25(23,24)19-16-14(18)9-12(17(2,3)4)10-15(16)20(21)22/h5-10,19H,1-4H3.
What are the key properties of N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide?
N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide has a molecular weight of 427.32 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169370316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).