3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid

C14H23F2NO3S — CID 11529893

IUPAC3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)CC12C[C@@H]3CC(C[C@@H](C3)C1)C2(F)F
InChIInChI=1S/C14H23F2NO3S/c15-14(16)11-4-9-3-10(5-11)7-13(14,6-9)8-12(17)1-2-21(18,19)20/h9-12H,1-8,17H2,(H,18,19,20)/t9-,10+,11?,12?,13?
InChIKeyMXMMEVCDNBJZRR-DBMHSUKLSA-N
MW323.41 g/mol
LogP2.44
Rot. Bonds5

About 3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid

3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid (PubChem CID 11529893) has the molecular formula C14H23F2NO3S and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid
PubChem CID11529893
Molecular FormulaC14H23F2NO3S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Name3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)CC12C[C@@H]3CC(C[C@@H](C3)C1)C2(F)F
InChIInChI=1S/C14H23F2NO3S/c15-14(16)11-4-9-3-10(5-11)7-13(14,6-9)8-12(17)1-2-21(18,19)20/h9-12H,1-8,17H2,(H,18,19,20)/t9-,10+,11?,12?,13?
InChIKeyMXMMEVCDNBJZRR-DBMHSUKLSA-N
XLogP2.44
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 162648264
3-(2-Adamantylamino)-2,2-difluoropropane-1-sulfonic acid
CID 11602011
4-Amino-1-(3-fluoro-1-adamantyl)butane-2-sulfonic acid
CID 11976125
3-amino-4-(2,2-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976181
3-Amino-4-(5-fluoro-2-adamantyl)butane-1-sulfonic acid
CID 11976182
3-Amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid
CID 11976183
2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic Acid
CID 11976184
3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976185
2-(aminomethyl)-3-(2,2-difluoro-1-adamantyl)propane-1-sulfonic Acid
CID 11976186
N-(1-adamantylmethyl)-1,1-difluoromethanesulfonamide
CID 58436051
N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide
CID 58436072
3-(1-Adamantylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691885

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid?
The IUPAC name of 3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid (CID 11529893) is 3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid?
The canonical SMILES for 3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid is NC(CCS(=O)(=O)O)CC12C[C@@H]3CC(C[C@@H](C3)C1)C2(F)F.
What is the InChIKey of 3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid?
The InChIKey is MXMMEVCDNBJZRR-DBMHSUKLSA-N. The full InChI is InChI=1S/C14H23F2NO3S/c15-14(16)11-4-9-3-10(5-11)7-13(14,6-9)8-12(17)1-2-21(18,19)20/h9-12H,1-8,17H2,(H,18,19,20)/t9-,10+,11?,12?,13?.
What are the key properties of 3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid?
3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid has a molecular weight of 323.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid is sourced from PubChem (CID 11529893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).