2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid

C9H12ClNO5S2 — CID 69324049

IUPAC2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNCS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H12ClNO5S2/c10-7-1-2-9(17-7)18(14,15)6-11-3-4-16-5-8(12)13/h1-2,11H,3-6H2,(H,12,13)
InChIKeyBZERBEMRVSJWRY-UHFFFAOYSA-N
MW313.78 g/mol
LogP0.82
Rot. Bonds8

About 2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid

2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid (PubChem CID 69324049) has the molecular formula C9H12ClNO5S2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid
PubChem CID69324049
Molecular FormulaC9H12ClNO5S2
Molecular Weight313.78 g/mol
Exact Mass312.98
IUPAC Name2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNCS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H12ClNO5S2/c10-7-1-2-9(17-7)18(14,15)6-11-3-4-16-5-8(12)13/h1-2,11H,3-6H2,(H,12,13)
InChIKeyBZERBEMRVSJWRY-UHFFFAOYSA-N
XLogP0.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid (CID 69324049) is 2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid is O=C(O)COCCNCS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid?
The InChIKey is BZERBEMRVSJWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO5S2/c10-7-1-2-9(17-7)18(14,15)6-11-3-4-16-5-8(12)13/h1-2,11H,3-6H2,(H,12,13).
What are the key properties of 2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid?
2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid has a molecular weight of 313.78 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chlorothiophen-2-yl)sulfonylmethylamino]ethoxy]acetic acid is sourced from PubChem (CID 69324049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).