2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid

C16H15FN2O6S2 — CID 67586370

IUPAC2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C16H15FN2O6S2/c17-14-9-11(1-6-15(14)26-10-16(20)21)7-8-18-27(24,25)13-4-2-12(3-5-13)19(22)23/h1-6,9,18H,7-8,10H2,(H,20,21)
InChIKeyACQADCQIDQMTQY-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.43
Rot. Bonds9

About 2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid

2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid (PubChem CID 67586370) has the molecular formula C16H15FN2O6S2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid
PubChem CID67586370
Molecular FormulaC16H15FN2O6S2
Molecular Weight414.44 g/mol
Exact Mass414.04
IUPAC Name2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C16H15FN2O6S2/c17-14-9-11(1-6-15(14)26-10-16(20)21)7-8-18-27(24,25)13-4-2-12(3-5-13)19(22)23/h1-6,9,18H,7-8,10H2,(H,20,21)
InChIKeyACQADCQIDQMTQY-UHFFFAOYSA-N
XLogP2.43
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid (CID 67586370) is 2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid?
The InChIKey is ACQADCQIDQMTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O6S2/c17-14-9-11(1-6-15(14)26-10-16(20)21)7-8-18-27(24,25)13-4-2-12(3-5-13)19(22)23/h1-6,9,18H,7-8,10H2,(H,20,21).
What are the key properties of 2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid?
2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid has a molecular weight of 414.44 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[(4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 67586370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).