2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid

C17H22FN3O4S — CID 120660555

IUPAC2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCc1cnn(-c2ccc(S(=O)(=O)NCC(CC(C)C)C(=O)O)cc2F)c1
InChIInChI=1S/C17H22FN3O4S/c1-11(2)6-13(17(22)23)9-20-26(24,25)14-4-5-16(15(18)7-14)21-10-12(3)8-19-21/h4-5,7-8,10-11,13,20H,6,9H2,1-3H3,(H,22,23)
InChIKeyFRIGIVXPDUJVLJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.35
Rot. Bonds8

About 2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid

2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid (PubChem CID 120660555) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid
PubChem CID120660555
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCc1cnn(-c2ccc(S(=O)(=O)NCC(CC(C)C)C(=O)O)cc2F)c1
InChIInChI=1S/C17H22FN3O4S/c1-11(2)6-13(17(22)23)9-20-26(24,25)14-4-5-16(15(18)7-14)21-10-12(3)8-19-21/h4-5,7-8,10-11,13,20H,6,9H2,1-3H3,(H,22,23)
InChIKeyFRIGIVXPDUJVLJ-UHFFFAOYSA-N
XLogP2.35
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid (CID 120660555) is 2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid is Cc1cnn(-c2ccc(S(=O)(=O)NCC(CC(C)C)C(=O)O)cc2F)c1.
What is the InChIKey of 2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid?
The InChIKey is FRIGIVXPDUJVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c1-11(2)6-13(17(22)23)9-20-26(24,25)14-4-5-16(15(18)7-14)21-10-12(3)8-19-21/h4-5,7-8,10-11,13,20H,6,9H2,1-3H3,(H,22,23).
What are the key properties of 2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid?
2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120660555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).