N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide

C19H14Cl2N2O5S — CID 169371120

IUPACN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H14Cl2N2O5S/c1-12-2-5-17(6-3-12)29(26,27)22-14-9-15(23(24)25)11-16(10-14)28-19-7-4-13(20)8-18(19)21/h2-11,22H,1H3
InChIKeyZHGIDLRXMBJLAG-UHFFFAOYSA-N
MW453.30 g/mol
LogP5.80
Rot. Bonds6

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide (PubChem CID 169371120) has the molecular formula C19H14Cl2N2O5S and a molecular weight of 453.30 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide
PubChem CID169371120
Molecular FormulaC19H14Cl2N2O5S
Molecular Weight453.30 g/mol
Exact Mass452.00
IUPAC NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H14Cl2N2O5S/c1-12-2-5-17(6-3-12)29(26,27)22-14-9-15(23(24)25)11-16(10-14)28-19-7-4-13(20)8-18(19)21/h2-11,22H,1H3
InChIKeyZHGIDLRXMBJLAG-UHFFFAOYSA-N
XLogP5.80
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 55.80
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

4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide
CID 169371299
3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
CID 80869013
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-ethoxybenzenesulfonamide
CID 22205482
4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372317
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22205488
1-(3-bromo-5-nitrophenoxy)-2,4-dichlorobenzene
CID 169336525
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537287
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
N-[5-chloro-2-(4-chlorophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370059
N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 9107537

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide (CID 169371120) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide?
The InChIKey is ZHGIDLRXMBJLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O5S/c1-12-2-5-17(6-3-12)29(26,27)22-14-9-15(23(24)25)11-16(10-14)28-19-7-4-13(20)8-18(19)21/h2-11,22H,1H3.
What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide?
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide has a molecular weight of 453.30 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169371120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).