N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide

C14H13BrN2O4S — CID 55731702

IUPACN-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H13BrN2O4S/c1-9-4-3-5-13(17(18)19)14(9)22(20,21)16-11-6-7-12(15)10(2)8-11/h3-8,16H,1-2H3
InChIKeyRAPWIPVYHZUPNZ-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.77
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide

N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 55731702) has the molecular formula C14H13BrN2O4S and a molecular weight of 385.24 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID55731702
Molecular FormulaC14H13BrN2O4S
Molecular Weight385.24 g/mol
Exact Mass383.98
IUPAC NameN-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H13BrN2O4S/c1-9-4-3-5-13(17(18)19)14(9)22(20,21)16-11-6-7-12(15)10(2)8-11/h3-8,16H,1-2H3
InChIKeyRAPWIPVYHZUPNZ-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-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 75392215
N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532770
2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 52698717
2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 52699412
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(4-bromo-3-methylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 1087335
2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide
CID 47062867
N-(2-aminophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 43605528
N-(2,4-difluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532982
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide (CID 55731702) is N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is RAPWIPVYHZUPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4S/c1-9-4-3-5-13(17(18)19)14(9)22(20,21)16-11-6-7-12(15)10(2)8-11/h3-8,16H,1-2H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide 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-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 55731702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).