[4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

C23H29NO7S2 — CID 3432459

IUPAC[4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)Cc1ccco1)C(=O)C2
InChIInChI=1S/C23H29NO7S2/c1-22(2)18-10-11-23(22,21(25)13-18)16-33(28,29)24(15-20-5-4-12-30-20)14-17-6-8-19(9-7-17)31-32(3,26)27/h4-9,12,18H,10-11,13-16H2,1-3H3
InChIKeyJBCLBMZVCIKDQA-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.35
Rot. Bonds9

About [4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

[4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3432459) has the molecular formula C23H29NO7S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is [4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3432459
Molecular FormulaC23H29NO7S2
Molecular Weight495.62 g/mol
Exact Mass495.14
IUPAC Name[4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)Cc1ccco1)C(=O)C2
InChIInChI=1S/C23H29NO7S2/c1-22(2)18-10-11-23(22,21(25)13-18)16-33(28,29)24(15-20-5-4-12-30-20)14-17-6-8-19(9-7-17)31-32(3,26)27/h4-9,12,18H,10-11,13-16H2,1-3H3
InChIKeyJBCLBMZVCIKDQA-UHFFFAOYSA-N
XLogP3.35
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (CID 3432459) is [4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)Cc1ccco1)C(=O)C2.
What is the InChIKey of [4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is JBCLBMZVCIKDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7S2/c1-22(2)18-10-11-23(22,21(25)13-18)16-33(28,29)24(15-20-5-4-12-30-20)14-17-6-8-19(9-7-17)31-32(3,26)27/h4-9,12,18H,10-11,13-16H2,1-3H3.
What are the key properties of [4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
[4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 495.62 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3432459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).