N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide

C20H18N2O5S — CID 4540064

IUPACN-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide
SMILESCN(c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N2O5S/c1-21(28(25,26)20-5-3-2-4-6-20)17-11-13-19(14-12-17)27-15-16-7-9-18(10-8-16)22(23)24/h2-14H,15H2,1H3
InChIKeyKUJQDQINXXICPM-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.00
Rot. Bonds7

About N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide

N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide (PubChem CID 4540064) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide
PubChem CID4540064
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide
SMILESCN(c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N2O5S/c1-21(28(25,26)20-5-3-2-4-6-20)17-11-13-19(14-12-17)27-15-16-7-9-18(10-8-16)22(23)24/h2-14H,15H2,1H3
InChIKeyKUJQDQINXXICPM-UHFFFAOYSA-N
XLogP4.00
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide (CID 4540064) is N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide is CN(c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide?
The InChIKey is KUJQDQINXXICPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-21(28(25,26)20-5-3-2-4-6-20)17-11-13-19(14-12-17)27-15-16-7-9-18(10-8-16)22(23)24/h2-14H,15H2,1H3.
What are the key properties of N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide?
N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[(4-nitrophenyl)methoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 4540064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).