ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate

C22H27ClN2O4S2 — CID 54316364

IUPACethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate
SMILESCCCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C22H27ClN2O4S2/c1-3-5-6-20(25-31(27,28)19-13-9-17(23)10-14-19)22(30)24-18-11-7-16(8-12-18)15-21(26)29-4-2/h7-14,20,25H,3-6,15H2,1-2H3,(H,24,30)/t20-/m0/s1
InChIKeySOLSJVBHQLGQCB-FQEVSTJZSA-N
MW483.06 g/mol
LogP4.72
Rot. Bonds11

About ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate

ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate (PubChem CID 54316364) has the molecular formula C22H27ClN2O4S2 and a molecular weight of 483.06 g/mol. Its IUPAC name is ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate
PubChem CID54316364
Molecular FormulaC22H27ClN2O4S2
Molecular Weight483.06 g/mol
Exact Mass482.11
IUPAC Nameethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate
SMILESCCCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C22H27ClN2O4S2/c1-3-5-6-20(25-31(27,28)19-13-9-17(23)10-14-19)22(30)24-18-11-7-16(8-12-18)15-21(26)29-4-2/h7-14,20,25H,3-6,15H2,1-2H3,(H,24,30)/t20-/m0/s1
InChIKeySOLSJVBHQLGQCB-FQEVSTJZSA-N
XLogP4.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 54.72
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 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
CID 67706856
2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid
CID 54076027
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
CID 67706855
methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate
CID 54455700
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate
CID 174348361
ethyl 4-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]hexanoyl]amino]benzoate
CID 174366583
ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate
CID 19032903
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
CID 67706793
ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate
CID 19032738
ethyl 2-[4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100795929
2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
CID 19032833

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate (CID 54316364) is ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate is CCCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate?
The InChIKey is SOLSJVBHQLGQCB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27ClN2O4S2/c1-3-5-6-20(25-31(27,28)19-13-9-17(23)10-14-19)22(30)24-18-11-7-16(8-12-18)15-21(26)29-4-2/h7-14,20,25H,3-6,15H2,1-2H3,(H,24,30)/t20-/m0/s1.
What are the key properties of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate?
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate has a molecular weight of 483.06 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate is sourced from PubChem (CID 54316364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).