N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide

C19H26N3O4S+ — CID 9087663

IUPACN-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
SMILESCC[NH+]1CCC[C@H]1CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C19H25N3O4S/c1-2-22-11-3-5-16(22)13-20-19(23)15-7-9-18(10-8-15)27(24,25)21-14-17-6-4-12-26-17/h4,6-10,12,16,21H,2-3,5,11,13-14H2,1H3,(H,20,23)/p+1/t16-/m0/s1
InChIKeyFSILNNZSNBZGIA-INIZCTEOSA-O
MW392.50 g/mol
LogP0.56
Rot. Bonds8

About N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide

N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide (PubChem CID 9087663) has the molecular formula C19H26N3O4S+ and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
PubChem CID9087663
Molecular FormulaC19H26N3O4S+
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
SMILESCC[NH+]1CCC[C@H]1CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C19H25N3O4S/c1-2-22-11-3-5-16(22)13-20-19(23)15-7-9-18(10-8-15)27(24,25)21-14-17-6-4-12-26-17/h4,6-10,12,16,21H,2-3,5,11,13-14H2,1H3,(H,20,23)/p+1/t16-/m0/s1
InChIKeyFSILNNZSNBZGIA-INIZCTEOSA-O
XLogP0.56
TPSA92.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide (CID 9087663) is N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide is CC[NH+]1CCC[C@H]1CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide?
The InChIKey is FSILNNZSNBZGIA-INIZCTEOSA-O. The full InChI is InChI=1S/C19H25N3O4S/c1-2-22-11-3-5-16(22)13-20-19(23)15-7-9-18(10-8-15)27(24,25)21-14-17-6-4-12-26-17/h4,6-10,12,16,21H,2-3,5,11,13-14H2,1H3,(H,20,23)/p+1/t16-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide?
N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide has a molecular weight of 392.50 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 9087663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).