7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C18H26N2O3S — CID 71939128

IUPAC7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCCC1c1ccc[nH]1)C(=O)C2
InChIInChI=1S/C18H26N2O3S/c1-17(2)13-7-8-18(17,16(21)11-13)12-24(22,23)20-10-4-6-15(20)14-5-3-9-19-14/h3,5,9,13,15,19H,4,6-8,10-12H2,1-2H3
InChIKeyIMYNXQCQSBHWGN-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.88
Rot. Bonds4

About 7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 71939128) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID71939128
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCCC1c1ccc[nH]1)C(=O)C2
InChIInChI=1S/C18H26N2O3S/c1-17(2)13-7-8-18(17,16(21)11-13)12-24(22,23)20-10-4-6-15(20)14-5-3-9-19-14/h3,5,9,13,15,19H,4,6-8,10-12H2,1-2H3
InChIKeyIMYNXQCQSBHWGN-UHFFFAOYSA-N
XLogP2.88
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 71939128) is 7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCCC1c1ccc[nH]1)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is IMYNXQCQSBHWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-17(2)13-7-8-18(17,16(21)11-13)12-24(22,23)20-10-4-6-15(20)14-5-3-9-19-14/h3,5,9,13,15,19H,4,6-8,10-12H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 350.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 71939128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).