4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide

C17H20N2O4S — CID 101434436

IUPAC4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
SMILESCc1c(C)c(C)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1C
InChIInChI=1S/C17H20N2O4S/c1-10-11(2)13(4)17(14(5)12(10)3)18-24(22,23)16-8-6-15(7-9-16)19(20)21/h6-9,18H,1-5H3
InChIKeyGEMGNJKMYUPBQU-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.94
Rot. Bonds4

About 4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide

4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide (PubChem CID 101434436) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
PubChem CID101434436
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
SMILESCc1c(C)c(C)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1C
InChIInChI=1S/C17H20N2O4S/c1-10-11(2)13(4)17(14(5)12(10)3)18-24(22,23)16-8-6-15(7-9-16)19(20)21/h6-9,18H,1-5H3
InChIKeyGEMGNJKMYUPBQU-UHFFFAOYSA-N
XLogP3.94
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.94
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

4-nitro-N-(2,3,5,6-tetramethylphenyl)benzenesulfonamide
CID 101434435
4-nitro-N-(2,3,4,6-tetramethylphenyl)benzenesulfonamide
CID 101434437
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
N-(2-ethyl-6-methylphenyl)-4-nitrobenzenesulfonamide
CID 796499
N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide
CID 898813
CID 87359197
CID 87359197
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
N-(5-fluoro-2-methylphenyl)-4-nitrobenzenesulfonamide
CID 7514342
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
N-(3-bromo-4-methylphenyl)-4-nitrobenzenesulfonamide;ethane
CID 156650694
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide (CID 101434436) is 4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide is Cc1c(C)c(C)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1C.
What is the InChIKey of 4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide?
The InChIKey is GEMGNJKMYUPBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10-11(2)13(4)17(14(5)12(10)3)18-24(22,23)16-8-6-15(7-9-16)19(20)21/h6-9,18H,1-5H3.
What are the key properties of 4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide?
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide is sourced from PubChem (CID 101434436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).