1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide

C26H28N2O7S — CID 53323500

IUPAC1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
SMILESCOC1(c2cccc(CS(=O)(=O)Nc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1
InChIInChI=1S/C26H28N2O7S/c1-33-26(12-14-34-15-13-26)22-9-5-8-21(16-22)19-36(31,32)27-24-11-10-23(28(29)30)17-25(24)35-18-20-6-3-2-4-7-20/h2-11,16-17,27H,12-15,18-19H2,1H3
InChIKeyCGKQOPCAOCOGDW-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.77
Rot. Bonds10

About 1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide

1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide (PubChem CID 53323500) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
PubChem CID53323500
Molecular FormulaC26H28N2O7S
Molecular Weight512.58 g/mol
Exact Mass512.16
IUPAC Name1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
SMILESCOC1(c2cccc(CS(=O)(=O)Nc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1
InChIInChI=1S/C26H28N2O7S/c1-33-26(12-14-34-15-13-26)22-9-5-8-21(16-22)19-36(31,32)27-24-11-10-23(28(29)30)17-25(24)35-18-20-6-3-2-4-7-20/h2-11,16-17,27H,12-15,18-19H2,1H3
InChIKeyCGKQOPCAOCOGDW-UHFFFAOYSA-N
XLogP4.77
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide?
The IUPAC name of 1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide (CID 53323500) is 1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide.
What is the SMILES notation for 1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide?
The canonical SMILES for 1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide is COC1(c2cccc(CS(=O)(=O)Nc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1.
What is the InChIKey of 1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide?
The InChIKey is CGKQOPCAOCOGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-33-26(12-14-34-15-13-26)22-9-5-8-21(16-22)19-36(31,32)27-24-11-10-23(28(29)30)17-25(24)35-18-20-6-3-2-4-7-20/h2-11,16-17,27H,12-15,18-19H2,1H3.
What are the key properties of 1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide?
1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide has a molecular weight of 512.58 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyoxan-4-yl)phenyl]-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide is sourced from PubChem (CID 53323500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).