N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide

C19H19F3N2O6S — CID 155244957

IUPACN-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)c1ccc2cc(C(O)NS(=O)(=O)c3cc(CO)ccc3OC(F)(F)F)oc2c1
InChIInChI=1S/C19H19F3N2O6S/c1-24(2)13-5-4-12-8-16(29-15(12)9-13)18(26)23-31(27,28)17-7-11(10-25)3-6-14(17)30-19(20,21)22/h3-9,18,23,25-26H,10H2,1-2H3
InChIKeyFZAIYTPKOYCFQJ-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.86
Rot. Bonds7

About N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide

N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 155244957) has the molecular formula C19H19F3N2O6S and a molecular weight of 460.43 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID155244957
Molecular FormulaC19H19F3N2O6S
Molecular Weight460.43 g/mol
Exact Mass460.09
IUPAC NameN-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)c1ccc2cc(C(O)NS(=O)(=O)c3cc(CO)ccc3OC(F)(F)F)oc2c1
InChIInChI=1S/C19H19F3N2O6S/c1-24(2)13-5-4-12-8-16(29-15(12)9-13)18(26)23-31(27,28)17-7-11(10-25)3-6-14(17)30-19(20,21)22/h3-9,18,23,25-26H,10H2,1-2H3
InChIKeyFZAIYTPKOYCFQJ-UHFFFAOYSA-N
XLogP2.86
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(dimethylamino)-N-(5-methyl-2-propoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155233912
N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 155234494
6-(dimethylamino)-N-[2-(2-fluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide
CID 155234463
6-(dimethylamino)-N-(2-methoxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155244905
5-(dimethylamino)-2-(trifluoromethoxy)benzoyl chloride
CID 134630024
tert-butyl-[1-[6-(hydroxymethyl)-1-benzofuran-2-yl]ethyl]carbamic acid
CID 67015804
N-hydroxy-6-(hydroxymethyl)-1-benzofuran-2-sulfonamide
CID 118595650
N-[2-cyclobutyloxy-6-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 155234318
N-[(2S)-1-aminopropan-2-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 98539299
(1-iodo-2-methylpropan-2-yl) N-[2-[2-[[6-(dimethylamino)-1-benzofuran-2-carbonyl]sulfamoyl]phenoxy]ethyl]carbamate
CID 155244963
6-(dimethylamino)-N-[2-[4-(hydroxymethyl)phenyl]phenyl]sulfinyl-1-benzofuran-2-carboxamide
CID 155244705
2-fluoro-5-(hydroxymethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106044181

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide (CID 155244957) is N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide is CN(C)c1ccc2cc(C(O)NS(=O)(=O)c3cc(CO)ccc3OC(F)(F)F)oc2c1.
What is the InChIKey of N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FZAIYTPKOYCFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O6S/c1-24(2)13-5-4-12-8-16(29-15(12)9-13)18(26)23-31(27,28)17-7-11(10-25)3-6-14(17)30-19(20,21)22/h3-9,18,23,25-26H,10H2,1-2H3.
What are the key properties of N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide?
N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 460.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-5-(hydroxymethyl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 155244957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).