2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide

C18H20ClNO3S2 — CID 155542507

IUPAC2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20ClNO3S2/c1-18(2,25(22,23)16-6-4-3-5-7-16)17(21)20-12-13-24-15-10-8-14(19)9-11-15/h3-11H,12-13H2,1-2H3,(H,20,21)
InChIKeyLWRLXYXUNMNAGL-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.80
Rot. Bonds7

About 2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide

2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide (PubChem CID 155542507) has the molecular formula C18H20ClNO3S2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide
PubChem CID155542507
Molecular FormulaC18H20ClNO3S2
Molecular Weight397.95 g/mol
Exact Mass397.06
IUPAC Name2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20ClNO3S2/c1-18(2,25(22,23)16-6-4-3-5-7-16)17(21)20-12-13-24-15-10-8-14(19)9-11-15/h3-11H,12-13H2,1-2H3,(H,20,21)
InChIKeyLWRLXYXUNMNAGL-UHFFFAOYSA-N
XLogP3.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3554947
N-sec-Butyl-2-(4-chloro-phenylsulfanyl)-acetamide
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3-[(4-chlorophenyl)thio]-N-cyclohexylpropanamide
CID 875307
3-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide
CID 2265248
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 2273690
2-(4-chlorophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2531282
2-[(4-chlorophenyl)sulfonyl]-N-{2-[(4-chlorophenyl)sulfonyl]ethyl}acetamide
CID 2765488
N-{2-[(4-chlorophenyl)sulfonyl]ethyl}-2-(phenylsulfonyl)propanamide
CID 2765489
2-[(4-chlorophenyl)sulfonyl]-N-{2-[(4-chlorophenyl)sulfonyl]ethyl}propanamide
CID 2765498
2-[(4-chlorophenyl)sulfanyl]-N-ethylpropanamide
CID 2865304
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 4808770
1-(4-chlorophenyl)sulfonyl-N-(3-piperidin-1-ylpropyl)cyclopropane-1-carboxamide
CID 5309230

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide (CID 155542507) is 2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide is CC(C)(C(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide?
The InChIKey is LWRLXYXUNMNAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S2/c1-18(2,25(22,23)16-6-4-3-5-7-16)17(21)20-12-13-24-15-10-8-14(19)9-11-15/h3-11H,12-13H2,1-2H3,(H,20,21).
What are the key properties of 2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide?
2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide has a molecular weight of 397.95 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide is sourced from PubChem (CID 155542507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).