N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide

C20H18N2O5S — CID 60606577

IUPACN,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccccc2Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O5S/c1-15-12-13-17(14-19(15)22(23)24)28(25,26)21(2)18-10-6-7-11-20(18)27-16-8-4-3-5-9-16/h3-14H,1-2H3
InChIKeyAAIUZJQBWJKCRG-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.52
Rot. Bonds6

About N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide

N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide (PubChem CID 60606577) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
PubChem CID60606577
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccccc2Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O5S/c1-15-12-13-17(14-19(15)22(23)24)28(25,26)21(2)18-10-6-7-11-20(18)27-16-8-4-3-5-9-16/h3-14H,1-2H3
InChIKeyAAIUZJQBWJKCRG-UHFFFAOYSA-N
XLogP4.52
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
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

N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
N,4-dimethyl-3-nitro-N-pyrazin-2-ylbenzenesulfonamide
CID 99802703
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 126276520
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N-methyl-2-nitro-N-(2-phenoxyphenyl)benzamide
CID 60606388
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8778170
4-methyl-3-nitro-N-(2-phenoxyphenyl)benzamide
CID 3405198
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
N-[4-(4-cyano-2-nitrophenoxy)phenyl]-N,3,4-trimethylbenzenesulfonamide
CID 27816378
4-fluoro-N-methyl-N-(2-methyl-3-nitrophenyl)benzenesulfonamide
CID 100504493

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide?
The IUPAC name of N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide (CID 60606577) is N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccccc2Oc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide?
The InChIKey is AAIUZJQBWJKCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-15-12-13-17(14-19(15)22(23)24)28(25,26)21(2)18-10-6-7-11-20(18)27-16-8-4-3-5-9-16/h3-14H,1-2H3.
What are the key properties of N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide?
N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 60606577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).