4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide

C28H26N2O6S — CID 23880591

IUPAC4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide
SMILESCC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc3oc4c(c3c2)CCCC4)cc1
InChIInChI=1S/C28H26N2O6S/c1-18(2)19-9-14-23(15-10-19)37(34,35)29(28(31)20-7-11-21(12-8-20)30(32)33)22-13-16-27-25(17-22)24-5-3-4-6-26(24)36-27/h7-18H,3-6H2,1-2H3
InChIKeyXLJMMSZIEGJDEM-UHFFFAOYSA-N
MW518.59 g/mol
LogP6.38
Rot. Bonds6

About 4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide

4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide (PubChem CID 23880591) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide
PubChem CID23880591
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Name4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide
SMILESCC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc3oc4c(c3c2)CCCC4)cc1
InChIInChI=1S/C28H26N2O6S/c1-18(2)19-9-14-23(15-10-19)37(34,35)29(28(31)20-7-11-21(12-8-20)30(32)33)22-13-16-27-25(17-22)24-5-3-4-6-26(24)36-27/h7-18H,3-6H2,1-2H3
InChIKeyXLJMMSZIEGJDEM-UHFFFAOYSA-N
XLogP6.38
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide?
The IUPAC name of 4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide (CID 23880591) is 4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide?
The canonical SMILES for 4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide is CC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc3oc4c(c3c2)CCCC4)cc1.
What is the InChIKey of 4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide?
The InChIKey is XLJMMSZIEGJDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-18(2)19-9-14-23(15-10-19)37(34,35)29(28(31)20-7-11-21(12-8-20)30(32)33)22-13-16-27-25(17-22)24-5-3-4-6-26(24)36-27/h7-18H,3-6H2,1-2H3.
What are the key properties of 4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide?
4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide has a molecular weight of 518.59 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide is sourced from PubChem (CID 23880591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).