N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide

C26H22FNO3S2 — CID 10939753

IUPACN-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide
SMILESCC1(C)C=Cc2c(ccc3cc(CN(c4ccc(F)cc4)S(=O)(=O)c4cccs4)ccc23)O1
InChIInChI=1S/C26H22FNO3S2/c1-26(2)14-13-23-22-11-5-18(16-19(22)6-12-24(23)31-26)17-28(21-9-7-20(27)8-10-21)33(29,30)25-4-3-15-32-25/h3-16H,17H2,1-2H3
InChIKeyIEFSTYKTNYYBNA-UHFFFAOYSA-N
MW479.60 g/mol
LogP6.62
Rot. Bonds5

About N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide

N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide (PubChem CID 10939753) has the molecular formula C26H22FNO3S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide
PubChem CID10939753
Molecular FormulaC26H22FNO3S2
Molecular Weight479.60 g/mol
Exact Mass479.10
IUPAC NameN-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide
SMILESCC1(C)C=Cc2c(ccc3cc(CN(c4ccc(F)cc4)S(=O)(=O)c4cccs4)ccc23)O1
InChIInChI=1S/C26H22FNO3S2/c1-26(2)14-13-23-22-11-5-18(16-19(22)6-12-24(23)31-26)17-28(21-9-7-20(27)8-10-21)33(29,30)25-4-3-15-32-25/h3-16H,17H2,1-2H3
InChIKeyIEFSTYKTNYYBNA-UHFFFAOYSA-N
XLogP6.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide?
The IUPAC name of N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide (CID 10939753) is N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide is CC1(C)C=Cc2c(ccc3cc(CN(c4ccc(F)cc4)S(=O)(=O)c4cccs4)ccc23)O1.
What is the InChIKey of N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide?
The InChIKey is IEFSTYKTNYYBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S2/c1-26(2)14-13-23-22-11-5-18(16-19(22)6-12-24(23)31-26)17-28(21-9-7-20(27)8-10-21)33(29,30)25-4-3-15-32-25/h3-16H,17H2,1-2H3.
What are the key properties of N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide?
N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide has a molecular weight of 479.60 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-dimethylbenzo[f]chromen-8-yl)methyl]-N-(4-fluorophenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 10939753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).