N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide

C14H13BrN2O4S — CID 169373129

IUPACN-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13BrN2O4S/c1-9-3-5-12(6-4-9)22(20,21)16-11-7-13(15)10(2)14(8-11)17(18)19/h3-8,16H,1-2H3
InChIKeyFGNMDWHUBTUCPK-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.77
Rot. Bonds4

About N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide

N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide (PubChem CID 169373129) has the molecular formula C14H13BrN2O4S and a molecular weight of 385.24 g/mol. Its IUPAC name is N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
PubChem CID169373129
Molecular FormulaC14H13BrN2O4S
Molecular Weight385.24 g/mol
Exact Mass383.98
IUPAC NameN-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Br)c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13BrN2O4S/c1-9-3-5-12(6-4-9)22(20,21)16-11-7-13(15)10(2)14(8-11)17(18)19/h3-8,16H,1-2H3
InChIKeyFGNMDWHUBTUCPK-UHFFFAOYSA-N
XLogP3.77
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.77
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-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
N-(2,4-dibromo-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370091
N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370316
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
CID 169371227
N-(4-bromo-3,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 169370356
N-(3-bromo-4-methylphenyl)-4-nitrobenzenesulfonamide;ethane
CID 156650694
4-methyl-3-[(4-methylphenyl)sulfonylamino]-5-nitrobenzamide
CID 169371146
N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370176
N-(3-chloro-5-methylphenyl)-4-methylbenzenesulfonamide
CID 54422593
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide (CID 169373129) is N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Br)c(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide?
The InChIKey is FGNMDWHUBTUCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4S/c1-9-3-5-12(6-4-9)22(20,21)16-11-7-13(15)10(2)14(8-11)17(18)19/h3-8,16H,1-2H3.
What are the key properties of N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide?
N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide has a molecular weight of 385.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169373129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).