(2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C19H26BrNO4S — CID 87263360

IUPAC(2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.N[C@H]1Cc2ccc(Br)cc2C1
InChIInChI=1S/C10H16O4S.C9H10BrN/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-8-2-1-6-4-9(11)5-7(6)3-8/h7H,3-6H2,1-2H3,(H,12,13,14);1-3,9H,4-5,11H2/t7-,10-;9-/m10/s1
InChIKeyKRMCYAONEGQNMQ-XEPIYPFNSA-N
MW444.39 g/mol
LogP3.14
Rot. Bonds2

About (2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

(2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 87263360) has the molecular formula C19H26BrNO4S and a molecular weight of 444.39 g/mol. Its IUPAC name is (2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name(2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID87263360
Molecular FormulaC19H26BrNO4S
Molecular Weight444.39 g/mol
Exact Mass443.08
IUPAC Name(2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.N[C@H]1Cc2ccc(Br)cc2C1
InChIInChI=1S/C10H16O4S.C9H10BrN/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-8-2-1-6-4-9(11)5-7(6)3-8/h7H,3-6H2,1-2H3,(H,12,13,14);1-3,9H,4-5,11H2/t7-,10-;9-/m10/s1
InChIKeyKRMCYAONEGQNMQ-XEPIYPFNSA-N
XLogP3.14
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
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 (2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of (2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 87263360) is (2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for (2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for (2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.N[C@H]1Cc2ccc(Br)cc2C1.
What is the InChIKey of (2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is KRMCYAONEGQNMQ-XEPIYPFNSA-N. The full InChI is InChI=1S/C10H16O4S.C9H10BrN/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-8-2-1-6-4-9(11)5-7(6)3-8/h7H,3-6H2,1-2H3,(H,12,13,14);1-3,9H,4-5,11H2/t7-,10-;9-/m10/s1.
What are the key properties of (2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
(2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 444.39 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-bromo-2,3-dihydro-1H-inden-2-amine;[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 87263360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).