S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate

C21H22ClNO4S2 — CID 11633832

IUPACS-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)CCC(Cl)C3)c1
InChIInChI=1S/C21H22ClNO4S2/c1-14(24)28-13-21(25)18-3-2-4-20(11-18)29(26,27)23-12-15-5-6-17-10-19(22)8-7-16(17)9-15/h2-6,9,11,19,23H,7-8,10,12-13H2,1H3
InChIKeyXDSBMKUZVFSNGS-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.72
Rot. Bonds7

About S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate

S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11633832) has the molecular formula C21H22ClNO4S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11633832
Molecular FormulaC21H22ClNO4S2
Molecular Weight452.00 g/mol
Exact Mass451.07
IUPAC NameS-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)CCC(Cl)C3)c1
InChIInChI=1S/C21H22ClNO4S2/c1-14(24)28-13-21(25)18-3-2-4-20(11-18)29(26,27)23-12-15-5-6-17-10-19(22)8-7-16(17)9-15/h2-6,9,11,19,23H,7-8,10,12-13H2,1H3
InChIKeyXDSBMKUZVFSNGS-UHFFFAOYSA-N
XLogP3.72
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
CID 11553688
[4-[[(3-acetylphenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191371
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
N-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 39984880
3-acetyl-N-[(1-methylbenzimidazol-5-yl)methyl]benzenesulfonamide
CID 110785887
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26065569
4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid
CID 110780398
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11547054
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24537601
N-[(1-benzoyl-2,3-dihydroindol-6-yl)methyl]-3-fluorobenzenesulfonamide
CID 53102675
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate (CID 11633832) is S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)CCC(Cl)C3)c1.
What is the InChIKey of S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is XDSBMKUZVFSNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S2/c1-14(24)28-13-21(25)18-3-2-4-20(11-18)29(26,27)23-12-15-5-6-17-10-19(22)8-7-16(17)9-15/h2-6,9,11,19,23H,7-8,10,12-13H2,1H3.
What are the key properties of S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 452.00 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[(6-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)methylsulfamoyl]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11633832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).