4-nitro-N-phenylmethoxybenzenesulfonamide

C13H12N2O5S — CID 60681451

IUPAC4-nitro-N-phenylmethoxybenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C13H12N2O5S/c16-15(17)12-6-8-13(9-7-12)21(18,19)14-20-10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyMRSGLMLXOQISES-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.00
Rot. Bonds6

About 4-nitro-N-phenylmethoxybenzenesulfonamide

4-nitro-N-phenylmethoxybenzenesulfonamide (PubChem CID 60681451) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 4-nitro-N-phenylmethoxybenzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-phenylmethoxybenzenesulfonamide
PubChem CID60681451
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name4-nitro-N-phenylmethoxybenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NOCc2ccccc2)cc1
InChIInChI=1S/C13H12N2O5S/c16-15(17)12-6-8-13(9-7-12)21(18,19)14-20-10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyMRSGLMLXOQISES-UHFFFAOYSA-N
XLogP2.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.00
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

Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
CID 20519
2-(2-Nitrophenyl)ethyl p-toluenesulfonate
CID 562663
4-(2-Hydroxymethyl-4-nitrophenyl-sulfonamido)ethylbenzene-sulfonamide
CID 71716868
2-(hydroxymethyl)-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 76325452
N-benzyl-4-nitrobenzenesulfonamide
CID 745343
(4-Nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate
CID 134815526
p-Tolyl 4-nitrobenzenesulfonate
CID 291227
2-Nitrobenzyl tosylate
CID 561663
Oxaziridine, 3-(4-nitrophenyl)-2-(phenylsulfonyl)-
CID 10979685
Benzenecarboximidic acid, N-[(4-nitrophenyl)thio]-, methyl ester
CID 4348610
N-(4-Nitro-phenylsulfanyl)-benzimidic acid methyl ester
CID 6076187
N-[(2R)-2-(2-fluorophenyl)-1-hydroxypropan-2-yl]-4-nitrobenzenesulfonamide
CID 162419923

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-phenylmethoxybenzenesulfonamide?
The IUPAC name of 4-nitro-N-phenylmethoxybenzenesulfonamide (CID 60681451) is 4-nitro-N-phenylmethoxybenzenesulfonamide.
What is the SMILES notation for 4-nitro-N-phenylmethoxybenzenesulfonamide?
The canonical SMILES for 4-nitro-N-phenylmethoxybenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NOCc2ccccc2)cc1.
What is the InChIKey of 4-nitro-N-phenylmethoxybenzenesulfonamide?
The InChIKey is MRSGLMLXOQISES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c16-15(17)12-6-8-13(9-7-12)21(18,19)14-20-10-11-4-2-1-3-5-11/h1-9,14H,10H2.
What are the key properties of 4-nitro-N-phenylmethoxybenzenesulfonamide?
4-nitro-N-phenylmethoxybenzenesulfonamide has a molecular weight of 308.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-phenylmethoxybenzenesulfonamide is sourced from PubChem (CID 60681451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).