N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide

C15H12Cl3NO3S2 — CID 88752651

IUPACN-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide
SMILESO=C(CS)NC(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl3NO3S2/c16-10-2-4-11(5-3-10)24(21,22)15(19-14(20)8-23)9-1-6-12(17)13(18)7-9/h1-7,15,23H,8H2,(H,19,20)
InChIKeyTXAASOJUKZGUAZ-UHFFFAOYSA-N
MW424.76 g/mol
LogP4.17
Rot. Bonds5

About N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide

N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide (PubChem CID 88752651) has the molecular formula C15H12Cl3NO3S2 and a molecular weight of 424.76 g/mol. Its IUPAC name is N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide
PubChem CID88752651
Molecular FormulaC15H12Cl3NO3S2
Molecular Weight424.76 g/mol
Exact Mass422.93
IUPAC NameN-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide
SMILESO=C(CS)NC(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl3NO3S2/c16-10-2-4-11(5-3-10)24(21,22)15(19-14(20)8-23)9-1-6-12(17)13(18)7-9/h1-7,15,23H,8H2,(H,19,20)
InChIKeyTXAASOJUKZGUAZ-UHFFFAOYSA-N
XLogP4.17
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-(4-chlorophenyl)sulfonyl-1-(3,4-dichlorophenyl)ethanol
CID 7085860
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 94861179
N-[4-[1-(3,4-dichlorophenyl)ethylsulfamoyl]phenyl]acetamide
CID 42999054
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 46792843
5-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-2-fluorobenzamide
CID 60674629
2-(4-chlorophenyl)-1-(3,4-dichlorophenyl)ethanol
CID 61080644
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
2-chloro-N-[(S)-(4-chlorophenyl)-phenylmethyl]acetamide
CID 2466705
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 94861113
3-(benzenesulfonamido)-N-[1-(3,4-dichlorophenyl)ethyl]propanamide
CID 43006985
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 35986124
3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol
CID 10367155

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide?
The IUPAC name of N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide (CID 88752651) is N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide is O=C(CS)NC(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide?
The InChIKey is TXAASOJUKZGUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3NO3S2/c16-10-2-4-11(5-3-10)24(21,22)15(19-14(20)8-23)9-1-6-12(17)13(18)7-9/h1-7,15,23H,8H2,(H,19,20).
What are the key properties of N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide?
N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide has a molecular weight of 424.76 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)sulfonyl-(3,4-dichlorophenyl)methyl]-2-sulfanylacetamide is sourced from PubChem (CID 88752651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).