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

C23H35N3O4S — CID 140524132

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

3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 140524132) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

• Compound Name: 3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
• PubChem CID: 140524132
• Molecular Formula: C23H35N3O4S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.23
• IUPAC Name: 3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
• SMILES: CNc1ccc(C(=O)NC2C3(C)CC[C@H](C3)C2(C)C)cc1S(=O)(=O)N1CCCC(O)C1
• InChI: InChI=1S/C23H35N3O4S/c1-22(2)16-9-10-23(3,13-16)21(22)25-20(28)15-7-8-18(24-4)19(12-15)31(29,30)26-11-5-6-17(27)14-26/h7-8,12,16-17,21,24,27H,5-6,9-11,13-14H2,1-4H3,(H,25,28)/t16-,17?,21?,23?/m1/s1
• InChIKey: GHBWHWOMHVECBV-RAYWCPTGSA-N
• XLogP: 2.82
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 140524132) is 3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

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

The canonical SMILES for 3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is CNc1ccc(C(=O)NC2C3(C)CC[C@H](C3)C2(C)C)cc1S(=O)(=O)N1CCCC(O)C1.

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

The InChIKey is GHBWHWOMHVECBV-RAYWCPTGSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-22(2)16-9-10-23(3,13-16)21(22)25-20(28)15-7-8-18(24-4)19(12-15)31(29,30)26-11-5-6-17(27)14-26/h7-8,12,16-17,21,24,27H,5-6,9-11,13-14H2,1-4H3,(H,25,28)/t16-,17?,21?,23?/m1/s1.

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

3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 449.62 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 140524132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).