4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide

C20H18N2O5S — CID 169371299

IUPAC4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide
SMILESCc1ccc(Oc2cc(NS(=O)(=O)c3ccc(C)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18N2O5S/c1-14-3-7-18(8-4-14)27-19-12-16(11-17(13-19)22(23)24)21-28(25,26)20-9-5-15(2)6-10-20/h3-13,21H,1-2H3
InChIKeyQTENJVMEGOAUMT-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.80
Rot. Bonds6

About 4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide

4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide (PubChem CID 169371299) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide
PubChem CID169371299
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide
SMILESCc1ccc(Oc2cc(NS(=O)(=O)c3ccc(C)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18N2O5S/c1-14-3-7-18(8-4-14)27-19-12-16(11-17(13-19)22(23)24)21-28(25,26)20-9-5-15(2)6-10-20/h3-13,21H,1-2H3
InChIKeyQTENJVMEGOAUMT-UHFFFAOYSA-N
XLogP4.80
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
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-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372317
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 169371120
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-ethoxybenzenesulfonamide
CID 22205482
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22205488
N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 9107537
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2,4-difluorobenzenesulfonamide
CID 22205497
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
N-[4-(3,4-dimethylphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 1377807
4-(4-bromophenoxy)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 25035913
N-[3-(4-chlorophenoxy)-5-nitrophenyl]thiophene-2-sulfonamide
CID 22205504

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide (CID 169371299) is 4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide is Cc1ccc(Oc2cc(NS(=O)(=O)c3ccc(C)cc3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide?
The InChIKey is QTENJVMEGOAUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-14-3-7-18(8-4-14)27-19-12-16(11-17(13-19)22(23)24)21-28(25,26)20-9-5-15(2)6-10-20/h3-13,21H,1-2H3.
What are the key properties of 4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide?
4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide is sourced from PubChem (CID 169371299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).