N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide

C16H16F2N2O5S — CID 9195995

IUPACN-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Oc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16F2N2O5S/c1-16(2,3)19-26(23,24)11-5-7-15(14(9-11)20(21)22)25-10-4-6-12(17)13(18)8-10/h4-9,19H,1-3H3
InChIKeyGMXPLHCJURZTFW-UHFFFAOYSA-N
MW386.38 g/mol
LogP3.74
Rot. Bonds5

About N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide

N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide (PubChem CID 9195995) has the molecular formula C16H16F2N2O5S and a molecular weight of 386.38 g/mol. Its IUPAC name is N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide
PubChem CID9195995
Molecular FormulaC16H16F2N2O5S
Molecular Weight386.38 g/mol
Exact Mass386.07
IUPAC NameN-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Oc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16F2N2O5S/c1-16(2,3)19-26(23,24)11-5-7-15(14(9-11)20(21)22)25-10-4-6-12(17)13(18)8-10/h4-9,19H,1-3H3
InChIKeyGMXPLHCJURZTFW-UHFFFAOYSA-N
XLogP3.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.74
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-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide
CID 9281906
(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9195993
4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 167662784
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364
N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 61127916
N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 63194359
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
2-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 17491207

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide (CID 9195995) is N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(Oc2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide?
The InChIKey is GMXPLHCJURZTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O5S/c1-16(2,3)19-26(23,24)11-5-7-15(14(9-11)20(21)22)25-10-4-6-12(17)13(18)8-10/h4-9,19H,1-3H3.
What are the key properties of N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide?
N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide has a molecular weight of 386.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9195995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).