4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid

C19H17NO4S2 — CID 68690029

IUPAC4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccccc2N(c2cccs2)S(=O)O)cc1
InChIInChI=1S/C19H17NO4S2/c21-19(22)16-11-8-14(9-12-16)7-10-15-4-1-2-5-17(15)20(26(23)24)18-6-3-13-25-18/h1-6,8-9,11-13H,7,10H2,(H,21,22)(H,23,24)
InChIKeyIKXKKSKDEXLERN-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.51
Rot. Bonds7

About 4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid

4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid (PubChem CID 68690029) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
PubChem CID68690029
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccccc2N(c2cccs2)S(=O)O)cc1
InChIInChI=1S/C19H17NO4S2/c21-19(22)16-11-8-14(9-12-16)7-10-15-4-1-2-5-17(15)20(26(23)24)18-6-3-13-25-18/h1-6,8-9,11-13H,7,10H2,(H,21,22)(H,23,24)
InChIKeyIKXKKSKDEXLERN-UHFFFAOYSA-N
XLogP4.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid (CID 68690029) is 4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2ccccc2N(c2cccs2)S(=O)O)cc1.
What is the InChIKey of 4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid?
The InChIKey is IKXKKSKDEXLERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c21-19(22)16-11-8-14(9-12-16)7-10-15-4-1-2-5-17(15)20(26(23)24)18-6-3-13-25-18/h1-6,8-9,11-13H,7,10H2,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid?
4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68690029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).