(2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid

C20H27FN2O5S — CID 174719395

IUPAC(2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N(c1ccccc1F)S(=O)(=O)O
InChIInChI=1S/C20H27FN2O5S/c1-19(2,23(29(26,27)28)16-6-4-3-5-15(16)21)18(24)22-17-13-7-12-8-14(17)11-20(25,9-12)10-13/h3-6,12-14,17,25H,7-11H2,1-2H3,(H,22,24)(H,26,27,28)
InChIKeyJFAOOLIPHFDOKY-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.27
Rot. Bonds5

About (2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid

(2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid (PubChem CID 174719395) has the molecular formula C20H27FN2O5S and a molecular weight of 426.51 g/mol. Its IUPAC name is (2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid.

Molecular Properties

Compound Name(2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid
PubChem CID174719395
Molecular FormulaC20H27FN2O5S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC Name(2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N(c1ccccc1F)S(=O)(=O)O
InChIInChI=1S/C20H27FN2O5S/c1-19(2,23(29(26,27)28)16-6-4-3-5-15(16)21)18(24)22-17-13-7-12-8-14(17)11-20(25,9-12)10-13/h3-6,12-14,17,25H,7-11H2,1-2H3,(H,22,24)(H,26,27,28)
InChIKeyJFAOOLIPHFDOKY-UHFFFAOYSA-N
XLogP2.27
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid?
The IUPAC name of (2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid (CID 174719395) is (2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid.
What is the SMILES notation for (2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid?
The canonical SMILES for (2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid is CC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N(c1ccccc1F)S(=O)(=O)O.
What is the InChIKey of (2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid?
The InChIKey is JFAOOLIPHFDOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5S/c1-19(2,23(29(26,27)28)16-6-4-3-5-15(16)21)18(24)22-17-13-7-12-8-14(17)11-20(25,9-12)10-13/h3-6,12-14,17,25H,7-11H2,1-2H3,(H,22,24)(H,26,27,28).
What are the key properties of (2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid?
(2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid has a molecular weight of 426.51 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid is sourced from PubChem (CID 174719395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).