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

C21H21ClN2O4S2 — CID 92681539

IUPAC3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccco3)cc2Cl)cc1
InChIInChI=1S/C21H21ClN2O4S2/c1-15-4-7-18(8-5-15)30(26,27)24-20-9-6-16(13-19(20)22)21(25)23-10-12-29-14-17-3-2-11-28-17/h2-9,11,13,24H,10,12,14H2,1H3,(H,23,25)
InChIKeyCRJCYKHSTUHXRM-UHFFFAOYSA-N
MW465.00 g/mol
LogP4.71
Rot. Bonds9

About 3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 92681539) has the molecular formula C21H21ClN2O4S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID92681539
Molecular FormulaC21H21ClN2O4S2
Molecular Weight465.00 g/mol
Exact Mass464.06
IUPAC Name3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccco3)cc2Cl)cc1
InChIInChI=1S/C21H21ClN2O4S2/c1-15-4-7-18(8-5-15)30(26,27)24-20-9-6-16(13-19(20)22)21(25)23-10-12-29-14-17-3-2-11-28-17/h2-9,11,13,24H,10,12,14H2,1H3,(H,23,25)
InChIKeyCRJCYKHSTUHXRM-UHFFFAOYSA-N
XLogP4.71
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.71
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]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 126414861
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43908652
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 27824397
N-butyl-3-chloro-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 99950233
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27824385
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 17484047
3-chloro-N-(3-methylbutyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 28632726
3-chloro-N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46770016
4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 46763529
4-(cyclopropylsulfamoyl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
CID 18113864
N-[2-(furan-2-yl)ethyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 26795706
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968690

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of 3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 92681539) is 3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for 3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for 3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccco3)cc2Cl)cc1.
What is the InChIKey of 3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is CRJCYKHSTUHXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S2/c1-15-4-7-18(8-5-15)30(26,27)24-20-9-6-16(13-19(20)22)21(25)23-10-12-29-14-17-3-2-11-28-17/h2-9,11,13,24H,10,12,14H2,1H3,(H,23,25).
What are the key properties of 3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 465.00 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 92681539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).