N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

C21H22N2O4S2 — CID 126414861

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccco3)cc2)cc1
InChIInChI=1S/C21H22N2O4S2/c1-16-4-10-20(11-5-16)29(25,26)23-18-8-6-17(7-9-18)21(24)22-12-14-28-15-19-3-2-13-27-19/h2-11,13,23H,12,14-15H2,1H3,(H,22,24)
InChIKeyNPALQFKVJVCUGR-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.05
Rot. Bonds9

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 126414861) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID126414861
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccco3)cc2)cc1
InChIInChI=1S/C21H22N2O4S2/c1-16-4-10-20(11-5-16)29(25,26)23-18-8-6-17(7-9-18)21(24)22-12-14-28-15-19-3-2-13-27-19/h2-11,13,23H,12,14-15H2,1H3,(H,22,24)
InChIKeyNPALQFKVJVCUGR-UHFFFAOYSA-N
XLogP4.05
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92681539
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 27824397
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27824385
4-(cyclopropylsulfamoyl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
CID 18113864
N-[4-(furan-2-ylmethylsulfanyl)phenyl]-4-methylbenzenesulfonamide
CID 169371575
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(methoxymethyl)benzamide
CID 18113780
4-(benzenesulfonamido)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126414764
N-[2-(furan-2-yl)ethyl]-4-methylbenzamide
CID 5305680
4-(benzenesulfonamido)-N-(furan-2-ylmethyl)benzamide
CID 2982615
N-[2-(furan-2-yl)ethyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 26795706
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 17484047
4-(benzenesulfonamido)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 39548091

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 126414861) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccco3)cc2)cc1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is NPALQFKVJVCUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-16-4-10-20(11-5-16)29(25,26)23-18-8-6-17(7-9-18)21(24)22-12-14-28-15-19-3-2-13-27-19/h2-11,13,23H,12,14-15H2,1H3,(H,22,24).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 430.55 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 126414861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).