1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide

C20H18N2O5S — CID 46778123

IUPAC1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C20H18N2O5S/c23-22(24)19-8-4-7-17(13-19)15-28(25,26)21-18-9-11-20(12-10-18)27-14-16-5-2-1-3-6-16/h1-13,21H,14-15H2
InChIKeyHFBMNVRIPDKTJW-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.12
Rot. Bonds8

About 1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide

1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide (PubChem CID 46778123) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
PubChem CID46778123
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C20H18N2O5S/c23-22(24)19-8-4-7-17(13-19)15-28(25,26)21-18-9-11-20(12-10-18)27-14-16-5-2-1-3-6-16/h1-13,21H,14-15H2
InChIKeyHFBMNVRIPDKTJW-UHFFFAOYSA-N
XLogP4.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.12
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

3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2887128
4-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379163
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92683075
N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide
CID 43909414
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide?
The IUPAC name of 1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide (CID 46778123) is 1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide?
The canonical SMILES for 1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide is O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide?
The InChIKey is HFBMNVRIPDKTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-22(24)19-8-4-7-17(13-19)15-28(25,26)21-18-9-11-20(12-10-18)27-14-16-5-2-1-3-6-16/h1-13,21H,14-15H2.
What are the key properties of 1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide?
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide is sourced from PubChem (CID 46778123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).