[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate

C24H23NO6S2 — CID 4137449

IUPAC[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C24H23NO6S2/c1-2-32(26,27)31-22-10-5-7-19(15-22)17-25(18-23-11-6-14-30-23)33(28,29)24-13-12-20-8-3-4-9-21(20)16-24/h3-16H,2,17-18H2,1H3
InChIKeyZEMBRVMMMVGNTG-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.55
Rot. Bonds9

About [3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate

[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4137449) has the molecular formula C24H23NO6S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is [3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4137449
Molecular FormulaC24H23NO6S2
Molecular Weight485.58 g/mol
Exact Mass485.10
IUPAC Name[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C24H23NO6S2/c1-2-32(26,27)31-22-10-5-7-19(15-22)17-25(18-23-11-6-14-30-23)33(28,29)24-13-12-20-8-3-4-9-21(20)16-24/h3-16H,2,17-18H2,1H3
InChIKeyZEMBRVMMMVGNTG-UHFFFAOYSA-N
XLogP4.55
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 1058767
4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 23857762
N-(furan-2-ylmethyl)-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 3696608
[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196566
[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
CID 3906908
[3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate
CID 3545443
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196487
[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4107032
3-(aminomethyl)-N-ethyl-N-(furan-2-ylmethyl)benzenesulfonamide
CID 61423669
N-(furan-2-ylmethyl)-N-[(3-nitrophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260179
N-(furan-2-ylmethyl)-2-[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]-N-(2-phenylethyl)acetamide
CID 3317247

Frequently Asked Questions

What is the IUPAC name of [3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate (CID 4137449) is [3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of [3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is ZEMBRVMMMVGNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S2/c1-2-32(26,27)31-22-10-5-7-19(15-22)17-25(18-23-11-6-14-30-23)33(28,29)24-13-12-20-8-3-4-9-21(20)16-24/h3-16H,2,17-18H2,1H3.
What are the key properties of [3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 485.58 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4137449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).