(2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid

C20H26F2N2O5S — CID 174719358

IUPAC(2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N(c1c(F)cccc1F)S(=O)(=O)O
InChIInChI=1S/C20H26F2N2O5S/c1-19(2,24(30(27,28)29)17-14(21)4-3-5-15(17)22)18(25)23-16-12-6-11-7-13(16)10-20(26,8-11)9-12/h3-5,11-13,16,26H,6-10H2,1-2H3,(H,23,25)(H,27,28,29)
InChIKeyKENNIKWJJHAPBV-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.41
Rot. Bonds5

About (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid

(2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid (PubChem CID 174719358) has the molecular formula C20H26F2N2O5S and a molecular weight of 444.50 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid
PubChem CID174719358
Molecular FormulaC20H26F2N2O5S
Molecular Weight444.50 g/mol
Exact Mass444.15
IUPAC Name(2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N(c1c(F)cccc1F)S(=O)(=O)O
InChIInChI=1S/C20H26F2N2O5S/c1-19(2,24(30(27,28)29)17-14(21)4-3-5-15(17)22)18(25)23-16-12-6-11-7-13(16)10-20(26,8-11)9-12/h3-5,11-13,16,26H,6-10H2,1-2H3,(H,23,25)(H,27,28,29)
InChIKeyKENNIKWJJHAPBV-UHFFFAOYSA-N
XLogP2.41
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid?
The IUPAC name of (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid (CID 174719358) is (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid.
What is the SMILES notation for (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid?
The canonical SMILES for (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid is CC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)N(c1c(F)cccc1F)S(=O)(=O)O.
What is the InChIKey of (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid?
The InChIKey is KENNIKWJJHAPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O5S/c1-19(2,24(30(27,28)29)17-14(21)4-3-5-15(17)22)18(25)23-16-12-6-11-7-13(16)10-20(26,8-11)9-12/h3-5,11-13,16,26H,6-10H2,1-2H3,(H,23,25)(H,27,28,29).
What are the key properties of (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid?
(2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid has a molecular weight of 444.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[1-[(5-hydroxy-2-adamantyl)amino]-2-methyl-1-oxopropan-2-yl]sulfamic acid is sourced from PubChem (CID 174719358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).