N-(4-nitro-2-phenoxyphenyl)methanesulfonamide

C13H12N2O5S — CID 4495

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IUPACN-(4-nitro-2-phenoxyphenyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIInChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyHYWYRSMBCFDLJT-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.76
Rot. Bonds5

About N-(4-nitro-2-phenoxyphenyl)methanesulfonamide

N-(4-nitro-2-phenoxyphenyl)methanesulfonamide (PubChem CID 4495) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is N-(4-nitro-2-phenoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-nitro-2-phenoxyphenyl)methanesulfonamide
PubChem CID4495
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC NameN-(4-nitro-2-phenoxyphenyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIInChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyHYWYRSMBCFDLJT-UHFFFAOYSA-N
XLogP2.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.76
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-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesulfonamide
CID 4553
2-Methoxy-4-nitroaniline
CID 7337
N-(2-phenoxyphenyl)methanesulphonamide
CID 103958
N-(2-nonyloxy-4-nitrophenyl)methanesulfonamide
CID 11646165
Benzenamine, 3-(4-nitrophenoxy)-
CID 211166
N-(2-(4-Methoxyphenoxy)-4-nitrophenyl)methanesulfonamide
CID 9884264
Benzenamine, 2-ethoxy-4-nitro-
CID 85386
N-(2-hexyloxy-4-nitrophenyl)methanesulfonamide
CID 11493409
N-(2-Propyloxy-4-nitrophenyl)methanesulfonamide
CID 11680642
N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
CID 16125122
N-methyl-N-(2-cyclopentyloxy-4-nitrophenyl)methanesulfonamide
CID 11493374
N-Methyl-N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
CID 11522728

Frequently Asked Questions

What is the IUPAC name of N-(4-nitro-2-phenoxyphenyl)methanesulfonamide?
The IUPAC name of N-(4-nitro-2-phenoxyphenyl)methanesulfonamide (CID 4495) is N-(4-nitro-2-phenoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-(4-nitro-2-phenoxyphenyl)methanesulfonamide?
The canonical SMILES for N-(4-nitro-2-phenoxyphenyl)methanesulfonamide is CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1.
What is the InChIKey of N-(4-nitro-2-phenoxyphenyl)methanesulfonamide?
The InChIKey is HYWYRSMBCFDLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3.
What are the key properties of N-(4-nitro-2-phenoxyphenyl)methanesulfonamide?
N-(4-nitro-2-phenoxyphenyl)methanesulfonamide has a molecular weight of 308.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitro-2-phenoxyphenyl)methanesulfonamide is sourced from PubChem (CID 4495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).