2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

C23H23ClN2O3S2 — CID 28631759

IUPAC2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(SCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1
InChIInChI=1S/C23H23ClN2O3S2/c1-16-3-8-19(9-4-16)30-14-13-25-23(27)21-12-7-18(15-22(21)24)26-31(28,29)20-10-5-17(2)6-11-20/h3-12,15,26H,13-14H2,1-2H3,(H,25,27)
InChIKeyHWPMYQADEPOIFL-UHFFFAOYSA-N
MW475.04 g/mol
LogP5.28
Rot. Bonds8

About 2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 28631759) has the molecular formula C23H23ClN2O3S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID28631759
Molecular FormulaC23H23ClN2O3S2
Molecular Weight475.04 g/mol
Exact Mass474.08
IUPAC Name2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(SCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1
InChIInChI=1S/C23H23ClN2O3S2/c1-16-3-8-19(9-4-16)30-14-13-25-23(27)21-12-7-18(15-22(21)24)26-31(28,29)20-10-5-17(2)6-11-20/h3-12,15,26H,13-14H2,1-2H3,(H,25,27)
InChIKeyHWPMYQADEPOIFL-UHFFFAOYSA-N
XLogP5.28
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 55.28
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-(2-tert-butylsulfanylethyl)-2-chloro-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 30398696
4-(benzenesulfonamido)-2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 92679565
2-chloro-N-(3,4-dimethylphenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46772054
2-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 99972490
2-chloro-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46778171
2-chloro-N-(3-methylbutan-2-yl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 133250022
2-chloro-4-(methanesulfonamido)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzamide
CID 92684011
2,4-dichloro-5-fluoro-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 55386908
4-(benzenesulfonamido)-2-chloro-N-(4-methylphenyl)benzamide
CID 43910172
2-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(3-methylsulfanylphenyl)benzamide
CID 30390821
2-chloro-N-(2-fluorophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43910411
4-(benzenesulfonamido)-2-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 46762901

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of 2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 28631759) is 2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(SCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is HWPMYQADEPOIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S2/c1-16-3-8-19(9-4-16)30-14-13-25-23(27)21-12-7-18(15-22(21)24)26-31(28,29)20-10-5-17(2)6-11-20/h3-12,15,26H,13-14H2,1-2H3,(H,25,27).
What are the key properties of 2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 475.04 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methylphenyl)sulfanylethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 28631759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).