[5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

C30H24F3NO7S2 — CID 3398056

IUPAC[5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cccc3ccccc23)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H24F3NO7S2/c1-39-27-15-14-21(17-28(27)41-43(37,38)25-11-5-9-23(18-25)30(31,32)33)19-34(20-24-10-6-16-40-24)42(35,36)29-13-4-8-22-7-2-3-12-26(22)29/h2-18H,19-20H2,1H3
InChIKeyDLBMSBSTNBWZNY-UHFFFAOYSA-N
MW631.65 g/mol
LogP6.62
Rot. Bonds10

About [5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

[5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3398056) has the molecular formula C30H24F3NO7S2 and a molecular weight of 631.65 g/mol. Its IUPAC name is [5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3398056
Molecular FormulaC30H24F3NO7S2
Molecular Weight631.65 g/mol
Exact Mass631.09
IUPAC Name[5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cccc3ccccc23)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H24F3NO7S2/c1-39-27-15-14-21(17-28(27)41-43(37,38)25-11-5-9-23(18-25)30(31,32)33)19-34(20-24-10-6-16-40-24)42(35,36)29-13-4-8-22-7-2-3-12-26(22)29/h2-18H,19-20H2,1H3
InChIKeyDLBMSBSTNBWZNY-UHFFFAOYSA-N
XLogP6.62
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402937
[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196566
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98335920
[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196487
[5-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955651
[5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 93110722
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
N-(furan-2-ylmethyl)-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 167947468
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211
[2-methoxy-5-[[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4229901
[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959632

Frequently Asked Questions

What is the IUPAC name of [5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3398056) is [5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cccc3ccccc23)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is DLBMSBSTNBWZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3NO7S2/c1-39-27-15-14-21(17-28(27)41-43(37,38)25-11-5-9-23(18-25)30(31,32)33)19-34(20-24-10-6-16-40-24)42(35,36)29-13-4-8-22-7-2-3-12-26(22)29/h2-18H,19-20H2,1H3.
What are the key properties of [5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 631.65 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3398056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).