1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide

C20H28N2O5S2 — CID 5165612

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)C(=O)C2
InChIInChI=1S/C20H28N2O5S2/c1-19(2)15-9-10-20(19,18(23)13-15)14-28(24,25)21-16-5-7-17(8-6-16)29(26,27)22-11-3-4-12-22/h5-8,15,21H,3-4,9-14H2,1-2H3
InChIKeyVWQJHJGBGDERIL-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.61
Rot. Bonds6

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide (PubChem CID 5165612) has the molecular formula C20H28N2O5S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide
PubChem CID5165612
Molecular FormulaC20H28N2O5S2
Molecular Weight440.59 g/mol
Exact Mass440.14
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)C(=O)C2
InChIInChI=1S/C20H28N2O5S2/c1-19(2)15-9-10-20(19,18(23)13-15)14-28(24,25)21-16-5-7-17(8-6-16)29(26,27)22-11-3-4-12-22/h5-8,15,21H,3-4,9-14H2,1-2H3
InChIKeyVWQJHJGBGDERIL-UHFFFAOYSA-N
XLogP2.61
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide (CID 5165612) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)C(=O)C2.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide?
The InChIKey is VWQJHJGBGDERIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S2/c1-19(2)15-9-10-20(19,18(23)13-15)14-28(24,25)21-16-5-7-17(8-6-16)29(26,27)22-11-3-4-12-22/h5-8,15,21H,3-4,9-14H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide has a molecular weight of 440.59 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide is sourced from PubChem (CID 5165612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).