3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide

C20H18N2O5S — CID 2961634

IUPAC3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C20H18N2O5S/c23-22(24)17-9-6-10-18(15-17)28(25,26)21-13-14-27-20-12-5-4-11-19(20)16-7-2-1-3-8-16/h1-12,15,21H,13-14H2
InChIKeyBKGNOLGCVBWSJQ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.62
Rot. Bonds8

About 3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide

3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide (PubChem CID 2961634) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide
PubChem CID2961634
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C20H18N2O5S/c23-22(24)17-9-6-10-18(15-17)28(25,26)21-13-14-27-20-12-5-4-11-19(20)16-7-2-1-3-8-16/h1-12,15,21H,13-14H2
InChIKeyBKGNOLGCVBWSJQ-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 2886234
4-(Hydroxyamino)-N-(2-(naphthalen-2-yloxy)ethyl)benzenesulfonamide
CID 70684757
N-[(2,3-Dihydro-1,4-benzodioxin-2-YL)methyl]-2-methyl-5-nitrobenzene-1-sulfonamide
CID 24789934
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
2-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379398
3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2887128
4-[4-[(3-Methylphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 7555452
4-methyl-N-(4-nitro-2-phenylmethoxyphenyl)benzenesulfonamide
CID 24807239
2-naphthalen-2-yloxy-N-(3-nitrophenyl)sulfonylacetamide
CID 155539902
N-[2-(4-fluorophenoxy)ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 30867063
2-nitro-N-(2-(3-(trifluoromethyl)phenoxy)ethyl)benzenesulfonamide
CID 30867192
1-(4-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 166628331

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide (CID 2961634) is 3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2ccccc2-c2ccccc2)c1.
What is the InChIKey of 3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide?
The InChIKey is BKGNOLGCVBWSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-22(24)17-9-6-10-18(15-17)28(25,26)21-13-14-27-20-12-5-4-11-19(20)16-7-2-1-3-8-16/h1-12,15,21H,13-14H2.
What are the key properties of 3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide?
3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(2-phenylphenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 2961634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).