2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid

C19H21ClN2O4S2 — CID 54076027

IUPAC2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid
SMILESCCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H21ClN2O4S2/c1-2-3-17(22-28(25,26)16-10-6-14(20)7-11-16)19(27)21-15-8-4-13(5-9-15)12-18(23)24/h4-11,17,22H,2-3,12H2,1H3,(H,21,27)(H,23,24)
InChIKeyMJSPQWJTOUNHGB-UHFFFAOYSA-N
MW440.97 g/mol
LogP3.85
Rot. Bonds9

About 2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid

2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid (PubChem CID 54076027) has the molecular formula C19H21ClN2O4S2 and a molecular weight of 440.97 g/mol. Its IUPAC name is 2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid
PubChem CID54076027
Molecular FormulaC19H21ClN2O4S2
Molecular Weight440.97 g/mol
Exact Mass440.06
IUPAC Name2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid
SMILESCCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H21ClN2O4S2/c1-2-3-17(22-28(25,26)16-10-6-14(20)7-11-16)19(27)21-15-8-4-13(5-9-15)12-18(23)24/h4-11,17,22H,2-3,12H2,1H3,(H,21,27)(H,23,24)
InChIKeyMJSPQWJTOUNHGB-UHFFFAOYSA-N
XLogP3.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanethioyl]amino]phenyl]propanoate
CID 54455700
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate
CID 54316364
2-[4-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoyl]amino]phenyl]acetic acid
CID 54410070
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
ethyl 3-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]benzoate
CID 19032903
2-[4-[2-[(4-bromophenyl)sulfonylamino]hexanoylamino]phenyl]acetic acid
CID 19032833
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
CID 67706856
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
CID 67706855

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid (CID 54076027) is 2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid is CCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid?
The InChIKey is MJSPQWJTOUNHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S2/c1-2-3-17(22-28(25,26)16-10-6-14(20)7-11-16)19(27)21-15-8-4-13(5-9-15)12-18(23)24/h4-11,17,22H,2-3,12H2,1H3,(H,21,27)(H,23,24).
What are the key properties of 2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid?
2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid has a molecular weight of 440.97 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-chlorophenyl)sulfonylamino]pentanethioylamino]phenyl]acetic acid is sourced from PubChem (CID 54076027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).