3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

C22H32N2O4S — CID 71153965

About 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 71153965) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
• PubChem CID: 71153965
• Molecular Formula: C22H32N2O4S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.21
• IUPAC Name: 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
• SMILES: Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CC[C@@H](O)C1
• InChI: InChI=1S/C22H32N2O4S/c1-14-5-6-15(11-18(14)29(27,28)24-10-8-17(25)13-24)19(26)23-20-21(2,3)16-7-9-22(20,4)12-16/h5-6,11,16-17,20,25H,7-10,12-13H2,1-4H3,(H,23,26)/t16-,17-,20?,22-/m1/s1
• InChIKey: VYWCAOOIZVFVDA-CSXUMLFRSA-N
• XLogP: 2.69
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?

The IUPAC name of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 71153965) is 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

What is the SMILES notation for 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?

The canonical SMILES for 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CC[C@@H](O)C1.

What is the InChIKey of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?

The InChIKey is VYWCAOOIZVFVDA-CSXUMLFRSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-14-5-6-15(11-18(14)29(27,28)24-10-8-17(25)13-24)19(26)23-20-21(2,3)16-7-9-22(20,4)12-16/h5-6,11,16-17,20,25H,7-10,12-13H2,1-4H3,(H,23,26)/t16-,17-,20?,22-/m1/s1.

What are the key properties of 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?

3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 420.58 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 71153965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).