N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide

C17H19ClN2O3S2 — CID 3691237

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClN2O3S2/c1-25(22,23)20-16-8-4-14(5-9-16)17(21)19-10-11-24-12-13-2-6-15(18)7-3-13/h2-9,20H,10-12H2,1H3,(H,19,21)
InChIKeyMLCILJFJTMITCA-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.37
Rot. Bonds8

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide (PubChem CID 3691237) has the molecular formula C17H19ClN2O3S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
PubChem CID3691237
Molecular FormulaC17H19ClN2O3S2
Molecular Weight398.94 g/mol
Exact Mass398.05
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClN2O3S2/c1-25(22,23)20-16-8-4-14(5-9-16)17(21)19-10-11-24-12-13-2-6-15(18)7-3-13/h2-9,20H,10-12H2,1H3,(H,19,21)
InChIKeyMLCILJFJTMITCA-UHFFFAOYSA-N
XLogP3.37
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.37
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

4-(benzenesulfonamido)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 39548091
N-[2-(4-chlorophenyl)ethyl]-4-(methanesulfonamido)benzamide
CID 42064223
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 100584803
N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
CID 5025403
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591496
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43908652
N-[4-[2-(4-chlorophenyl)acetyl]phenyl]methanesulfonamide
CID 43339023
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39549294
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
CID 2741881
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
2-chloro-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-5-(methanesulfonamido)benzamide
CID 43909164

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide (CID 3691237) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide?
The InChIKey is MLCILJFJTMITCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S2/c1-25(22,23)20-16-8-4-14(5-9-16)17(21)19-10-11-24-12-13-2-6-15(18)7-3-13/h2-9,20H,10-12H2,1H3,(H,19,21).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide has a molecular weight of 398.94 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 3691237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).