N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide

C25H25NO4S — CID 1105988

IUPACN-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide
SMILESCC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc12
InChIInChI=1S/C25H25NO4S/c1-15(27)23-16(2)30-24-20-9-7-6-8-19(20)22(14-21(23)24)26-31(28,29)18-12-10-17(11-13-18)25(3,4)5/h6-14,26H,1-5H3
InChIKeyDSFQNOSQYVRWMF-UHFFFAOYSA-N
MW435.55 g/mol
LogP6.20
Rot. Bonds4

About N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide

N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide (PubChem CID 1105988) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide
PubChem CID1105988
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC NameN-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide
SMILESCC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc12
InChIInChI=1S/C25H25NO4S/c1-15(27)23-16(2)30-24-20-9-7-6-8-19(20)22(14-21(23)24)26-31(28,29)18-12-10-17(11-13-18)25(3,4)5/h6-14,26H,1-5H3
InChIKeyDSFQNOSQYVRWMF-UHFFFAOYSA-N
XLogP6.20
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide (CID 1105988) is N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide is CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc12.
What is the InChIKey of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide?
The InChIKey is DSFQNOSQYVRWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-15(27)23-16(2)30-24-20-9-7-6-8-19(20)22(14-21(23)24)26-31(28,29)18-12-10-17(11-13-18)25(3,4)5/h6-14,26H,1-5H3.
What are the key properties of N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide?
N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 1105988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).