N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide

C26H23BrN2O4S — CID 1204107

IUPACN-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2c(O)c(Br)cc3oc4c(c23)CCCC4)cc1
InChIInChI=1S/C26H23BrN2O4S/c1-16-10-12-17(13-11-16)34(31,32)29-22-8-4-3-7-21(22)28-15-19-25-18-6-2-5-9-23(18)33-24(25)14-20(27)26(19)30/h3-4,7-8,10-15,29-30H,2,5-6,9H2,1H3/b28-15+
InChIKeyKHUBKDHCJFMHDC-RWPZCVJISA-N
MW539.45 g/mol
LogP6.64
Rot. Bonds5

About N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide

N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide (PubChem CID 1204107) has the molecular formula C26H23BrN2O4S and a molecular weight of 539.45 g/mol. Its IUPAC name is N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide
PubChem CID1204107
Molecular FormulaC26H23BrN2O4S
Molecular Weight539.45 g/mol
Exact Mass538.06
IUPAC NameN-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2c(O)c(Br)cc3oc4c(c23)CCCC4)cc1
InChIInChI=1S/C26H23BrN2O4S/c1-16-10-12-17(13-11-16)34(31,32)29-22-8-4-3-7-21(22)28-15-19-25-18-6-2-5-9-23(18)33-24(25)14-20(27)26(19)30/h3-4,7-8,10-15,29-30H,2,5-6,9H2,1H3/b28-15+
InChIKeyKHUBKDHCJFMHDC-RWPZCVJISA-N
XLogP6.64
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide (CID 1204107) is N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2c(O)c(Br)cc3oc4c(c23)CCCC4)cc1.
What is the InChIKey of N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is KHUBKDHCJFMHDC-RWPZCVJISA-N. The full InChI is InChI=1S/C26H23BrN2O4S/c1-16-10-12-17(13-11-16)34(31,32)29-22-8-4-3-7-21(22)28-15-19-25-18-6-2-5-9-23(18)33-24(25)14-20(27)26(19)30/h3-4,7-8,10-15,29-30H,2,5-6,9H2,1H3/b28-15+.
What are the key properties of N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide?
N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 539.45 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromo-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1204107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).