methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate

C21H25ClN2O4S2 — CID 54455700

IUPACmethyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate
SMILESCCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C21H25ClN2O4S2/c1-3-4-19(24-30(26,27)18-12-8-16(22)9-13-18)21(29)23-17-10-5-15(6-11-17)7-14-20(25)28-2/h5-6,8-13,19,24H,3-4,7,14H2,1-2H3,(H,23,29)/t19-/m0/s1
InChIKeyWYALBIBSWSIANB-IBGZPJMESA-N
MW469.03 g/mol
LogP4.33
Rot. Bonds10

About methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate

methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate (PubChem CID 54455700) has the molecular formula C21H25ClN2O4S2 and a molecular weight of 469.03 g/mol. Its IUPAC name is methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate
PubChem CID54455700
Molecular FormulaC21H25ClN2O4S2
Molecular Weight469.03 g/mol
Exact Mass468.09
IUPAC Namemethyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate
SMILESCCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C21H25ClN2O4S2/c1-3-4-19(24-30(26,27)18-12-8-16(22)9-13-18)21(29)23-17-10-5-15(6-11-17)7-14-20(25)28-2/h5-6,8-13,19,24H,3-4,7,14H2,1-2H3,(H,23,29)/t19-/m0/s1
InChIKeyWYALBIBSWSIANB-IBGZPJMESA-N
XLogP4.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.33
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

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 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate
CID 19032903
methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate
CID 54050966
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
CID 67706856
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
CID 67706855
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
CID 23353761
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate (CID 54455700) is methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate is CCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate?
The InChIKey is WYALBIBSWSIANB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN2O4S2/c1-3-4-19(24-30(26,27)18-12-8-16(22)9-13-18)21(29)23-17-10-5-15(6-11-17)7-14-20(25)28-2/h5-6,8-13,19,24H,3-4,7,14H2,1-2H3,(H,23,29)/t19-/m0/s1.
What are the key properties of methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate?
methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate has a molecular weight of 469.03 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate is sourced from PubChem (CID 54455700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).