4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide

C18H20N2O5S2 — CID 70828500

IUPAC4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)CCO2)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C18H20N2O5S2/c21-26(22,19-12-13-1-8-18-14(11-13)9-10-25-18)16-4-6-17(7-5-16)27(23,24)20-15-2-3-15/h1,4-8,11,15,19-20H,2-3,9-10,12H2
InChIKeyFZZKEENLAYXZEG-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.54
Rot. Bonds7

About 4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide

4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 70828500) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide
PubChem CID70828500
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)CCO2)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C18H20N2O5S2/c21-26(22,19-12-13-1-8-18-14(11-13)9-10-25-18)16-4-6-17(7-5-16)27(23,24)20-15-2-3-15/h1,4-8,11,15,19-20H,2-3,9-10,12H2
InChIKeyFZZKEENLAYXZEG-UHFFFAOYSA-N
XLogP1.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)cyclohexyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55361585
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123
N-(4-hydroxycyclohexyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 43389822
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbenzenesulfonamide
CID 110787130
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178750
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)methanesulfonamide
CID 110787105
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110787143
N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178731
1-(4-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)methanesulfonamide
CID 110787136
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 110787117
N-[(3-methylphenyl)methyl]-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705600
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide
CID 49237481

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide (CID 70828500) is 4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NCc1ccc2c(c1)CCO2)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is FZZKEENLAYXZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c21-26(22,19-12-13-1-8-18-14(11-13)9-10-25-18)16-4-6-17(7-5-16)27(23,24)20-15-2-3-15/h1,4-8,11,15,19-20H,2-3,9-10,12H2.
What are the key properties of 4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide?
4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 408.50 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 70828500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).