2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid

C16H14ClNO5S2 — CID 88510745

IUPAC2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid
SMILESO=S=C(C(=O)O)c1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClNO5S2/c17-13-4-6-14(7-5-13)25(22,23)18-9-8-11-2-1-3-12(10-11)15(24-21)16(19)20/h1-7,10,18H,8-9H2,(H,19,20)
InChIKeyXSCOFNVKMXIGCX-UHFFFAOYSA-N
MW399.88 g/mol
LogP1.68
Rot. Bonds7

About 2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid

2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid (PubChem CID 88510745) has the molecular formula C16H14ClNO5S2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid.

Molecular Properties

Compound Name2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid
PubChem CID88510745
Molecular FormulaC16H14ClNO5S2
Molecular Weight399.88 g/mol
Exact Mass399.00
IUPAC Name2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid
SMILESO=S=C(C(=O)O)c1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClNO5S2/c17-13-4-6-14(7-5-13)25(22,23)18-9-8-11-2-1-3-12(10-11)15(24-21)16(19)20/h1-7,10,18H,8-9H2,(H,19,20)
InChIKeyXSCOFNVKMXIGCX-UHFFFAOYSA-N
XLogP1.68
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
N-[2-(3-chlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 897615
4-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4110983
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3-benzodioxole-2-carboxylic acid
CID 14796796
acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
CID 174293454
4-chloro-N-[2-(3-fluoro-4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 70357784
4-[2-(3-chlorophenyl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 61073730
4-chloro-N-[2-[3-(2-oxoethoxy)phenyl]ethyl]benzenesulfonamide
CID 173342920
N-(3-chlorophenyl)-2-fluoro-5-(2-phenylethylsulfamoyl)benzamide
CID 3348242
3-[2-(3-chlorophenyl)ethylsulfamoyl]-N-cyclopropylbenzamide
CID 109062317
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-benzofuran-2-carboxylic acid
CID 14476316

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid?
The IUPAC name of 2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid (CID 88510745) is 2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid.
What is the SMILES notation for 2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid?
The canonical SMILES for 2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid is O=S=C(C(=O)O)c1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid?
The InChIKey is XSCOFNVKMXIGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S2/c17-13-4-6-14(7-5-13)25(22,23)18-9-8-11-2-1-3-12(10-11)15(24-21)16(19)20/h1-7,10,18H,8-9H2,(H,19,20).
What are the key properties of 2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid?
2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid has a molecular weight of 399.88 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-2-sulfinylacetic acid is sourced from PubChem (CID 88510745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).