[(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid

C16H18N2O3S — CID 40660634

IUPAC[(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)c1nc3ccccc3nc12
InChIInChI=1S/C16H18N2O3S/c1-15(2)10-7-8-16(15,9-22(19,20)21)14-13(10)17-11-5-3-4-6-12(11)18-14/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)/t10-,16-/m1/s1
InChIKeyBKXBPGLODGHXIS-QLJPJBMISA-N
MW318.40 g/mol
LogP2.67
Rot. Bonds2

About [(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid

[(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid (PubChem CID 40660634) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is [(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid
PubChem CID40660634
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name[(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)c1nc3ccccc3nc12
InChIInChI=1S/C16H18N2O3S/c1-15(2)10-7-8-16(15,9-22(19,20)21)14-13(10)17-11-5-3-4-6-12(11)18-14/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)/t10-,16-/m1/s1
InChIKeyBKXBPGLODGHXIS-QLJPJBMISA-N
XLogP2.67
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
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 [(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid?
The IUPAC name of [(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid (CID 40660634) is [(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid.
What is the SMILES notation for [(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid?
The canonical SMILES for [(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)c1nc3ccccc3nc12.
What is the InChIKey of [(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid?
The InChIKey is BKXBPGLODGHXIS-QLJPJBMISA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-15(2)10-7-8-16(15,9-22(19,20)21)14-13(10)17-11-5-3-4-6-12(11)18-14/h3-6,10H,7-9H2,1-2H3,(H,19,20,21)/t10-,16-/m1/s1.
What are the key properties of [(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid?
[(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid has a molecular weight of 318.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12S)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanesulfonic acid is sourced from PubChem (CID 40660634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).