N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide

C21H22N2O4S2 — CID 27824385

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCSCc3ccco3)c2)c1
InChIInChI=1S/C21H22N2O4S2/c1-16-5-2-7-18(13-16)23-29(25,26)20-9-3-6-17(14-20)21(24)22-10-12-28-15-19-8-4-11-27-19/h2-9,11,13-14,23H,10,12,15H2,1H3,(H,22,24)
InChIKeyPRECXFBHCCAXNR-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.05
Rot. Bonds9

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide (PubChem CID 27824385) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
PubChem CID27824385
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCSCc3ccco3)c2)c1
InChIInChI=1S/C21H22N2O4S2/c1-16-5-2-7-18(13-16)23-29(25,26)20-9-3-6-17(14-20)21(24)22-10-12-28-15-19-8-4-11-27-19/h2-9,11,13-14,23H,10,12,15H2,1H3,(H,22,24)
InChIKeyPRECXFBHCCAXNR-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

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 17484047
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 126414861
N-(2-benzamidoethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 38202600
3-[(3,5-dimethylphenyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
CID 109064485
3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92681539
N-(4-methylpentyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 32628667
3-[(2,5-dimethylphenyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
CID 109064483
N-(furan-2-ylmethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 51160479
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 27824397
N-[2-(4-methoxyphenyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27548654
N-(3-ethoxypropyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 26776167
N-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 51163012

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide (CID 27824385) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide is Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NCCSCc3ccco3)c2)c1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide?
The InChIKey is PRECXFBHCCAXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-16-5-2-7-18(13-16)23-29(25,26)20-9-3-6-17(14-20)21(24)22-10-12-28-15-19-8-4-11-27-19/h2-9,11,13-14,23H,10,12,15H2,1H3,(H,22,24).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]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]-3-[(3-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 27824385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).