ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate

C20H23ClN2O4S2 — CID 19032903

IUPACethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate
SMILESCCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C20H23ClN2O4S2/c1-3-6-18(23-29(25,26)17-11-9-15(21)10-12-17)19(28)22-16-8-5-7-14(13-16)20(24)27-4-2/h5,7-13,18,23H,3-4,6H2,1-2H3,(H,22,28)
InChIKeyDHUDRHWRALTRIM-UHFFFAOYSA-N
MW455.00 g/mol
LogP4.40
Rot. Bonds9

About ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate

ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate (PubChem CID 19032903) has the molecular formula C20H23ClN2O4S2 and a molecular weight of 455.00 g/mol. Its IUPAC name is ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate
PubChem CID19032903
Molecular FormulaC20H23ClN2O4S2
Molecular Weight455.00 g/mol
Exact Mass454.08
IUPAC Nameethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate
SMILESCCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C20H23ClN2O4S2/c1-3-6-18(23-29(25,26)17-11-9-15(21)10-12-17)19(28)22-16-8-5-7-14(13-16)20(24)27-4-2/h5,7-13,18,23H,3-4,6H2,1-2H3,(H,22,28)
InChIKeyDHUDRHWRALTRIM-UHFFFAOYSA-N
XLogP4.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808
2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid
CID 54076027
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate
CID 54316364
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate
CID 174348361
ethyl 4-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]hexanoyl]amino]benzoate
CID 174366583
methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate
CID 54455700
ethyl 3-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 22646291
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate
CID 99954695
ethyl 3-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 8823779
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate?
The IUPAC name of ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate (CID 19032903) is ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate?
The canonical SMILES for ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate is CCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate?
The InChIKey is DHUDRHWRALTRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S2/c1-3-6-18(23-29(25,26)17-11-9-15(21)10-12-17)19(28)22-16-8-5-7-14(13-16)20(24)27-4-2/h5,7-13,18,23H,3-4,6H2,1-2H3,(H,22,28).
What are the key properties of ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate?
ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate has a molecular weight of 455.00 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate is sourced from PubChem (CID 19032903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).