diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium

C21H31N2O4S+ — CID 4107788

IUPACdiethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium
SMILESCC[NH+](CC)CCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1
InChIInChI=1S/C21H30N2O4S/c1-4-23(5-2)13-7-12-22-21(24)20-11-10-19(27-20)16-28(25,26)15-18-9-6-8-17(3)14-18/h6,8-11,14H,4-5,7,12-13,15-16H2,1-3H3,(H,22,24)/p+1
InChIKeyMUSXTEWCSZGPRB-UHFFFAOYSA-O
MW407.56 g/mol
LogP1.75
Rot. Bonds11

About diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium

diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium (PubChem CID 4107788) has the molecular formula C21H31N2O4S+ and a molecular weight of 407.56 g/mol. Its IUPAC name is diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium
PubChem CID4107788
Molecular FormulaC21H31N2O4S+
Molecular Weight407.56 g/mol
Exact Mass407.20
IUPAC Namediethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium
SMILESCC[NH+](CC)CCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1
InChIInChI=1S/C21H30N2O4S/c1-4-23(5-2)13-7-12-22-21(24)20-11-10-19(27-20)16-28(25,26)15-18-9-6-8-17(3)14-18/h6,8-11,14H,4-5,7,12-13,15-16H2,1-3H3,(H,22,24)/p+1
InChIKeyMUSXTEWCSZGPRB-UHFFFAOYSA-O
XLogP1.75
TPSA80.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 4107785
N-(3-ethoxypropyl)-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 3241769
N-[2-(diethylamino)ethyl]-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 4107619
5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide
CID 4107780
N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554431
5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-[cyclohexyl(methyl)amino]propyl]furan-2-carboxamide
CID 20968743
N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 86923016
5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
CID 20968740
5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
CID 3273528
2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 115558441
5-[(4-chlorophenyl)methylsulfonylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 4084510
2-(3-methylphenyl)-N-(3-sulfamoylpropyl)acetamide
CID 62388737

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium?
The IUPAC name of diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium (CID 4107788) is diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium.
What is the SMILES notation for diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium?
The canonical SMILES for diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium is CC[NH+](CC)CCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1.
What is the InChIKey of diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium?
The InChIKey is MUSXTEWCSZGPRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2O4S/c1-4-23(5-2)13-7-12-22-21(24)20-11-10-19(27-20)16-28(25,26)15-18-9-6-8-17(3)14-18/h6,8-11,14H,4-5,7,12-13,15-16H2,1-3H3,(H,22,24)/p+1.
What are the key properties of diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium?
diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium has a molecular weight of 407.56 g/mol, XLogP of 1.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium is sourced from PubChem (CID 4107788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).