(2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid

C17H22FNO4S2 — CID 10883586

IUPAC(2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(C#CCCCCF)cc1)C(=O)O
InChIInChI=1S/C17H22FNO4S2/c1-24-13-11-16(17(20)21)19-25(22,23)15-9-7-14(8-10-15)6-4-2-3-5-12-18/h7-10,16,19H,2-3,5,11-13H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyIKGFCZCLMKAXOG-MRXNPFEDSA-N
MW387.50 g/mol
LogP2.66
Rot. Bonds10

About (2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 10883586) has the molecular formula C17H22FNO4S2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID10883586
Molecular FormulaC17H22FNO4S2
Molecular Weight387.50 g/mol
Exact Mass387.10
IUPAC Name(2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(C#CCCCCF)cc1)C(=O)O
InChIInChI=1S/C17H22FNO4S2/c1-24-13-11-16(17(20)21)19-25(22,23)15-9-7-14(8-10-15)6-4-2-3-5-12-18/h7-10,16,19H,2-3,5,11-13H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyIKGFCZCLMKAXOG-MRXNPFEDSA-N
XLogP2.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid (CID 10883586) is (2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NS(=O)(=O)c1ccc(C#CCCCCF)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is IKGFCZCLMKAXOG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22FNO4S2/c1-24-13-11-16(17(20)21)19-25(22,23)15-9-7-14(8-10-15)6-4-2-3-5-12-18/h7-10,16,19H,2-3,5,11-13H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 387.50 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(6-fluorohex-1-ynyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10883586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).