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

C22H33N3O4S — CID 140524130

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

3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 140524130) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
• PubChem CID: 140524130
• Molecular Formula: C22H33N3O4S
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.22
• IUPAC Name: 3-[(3S)-3-hydroxypyrrolidin-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)N1CC[C@H](O)C1
• InChI: InChI=1S/C22H33N3O4S/c1-21(2)15-7-9-22(3,12-15)20(21)24-19(27)14-5-6-17(23-4)18(11-14)30(28,29)25-10-8-16(26)13-25/h5-6,11,15-16,20,23,26H,7-10,12-13H2,1-4H3,(H,24,27)/t15-,16+,20?,22?/m1/s1
• InChIKey: YHISXZHITPOTBQ-NSHQJVHBSA-N
• XLogP: 2.43
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 140524130) is 3-[(3S)-3-hydroxypyrrolidin-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-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?

The canonical SMILES for 3-[(3S)-3-hydroxypyrrolidin-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)N1CC[C@H](O)C1.

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

The InChIKey is YHISXZHITPOTBQ-NSHQJVHBSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-21(2)15-7-9-22(3,12-15)20(21)24-19(27)14-5-6-17(23-4)18(11-14)30(28,29)25-10-8-16(26)13-25/h5-6,11,15-16,20,23,26H,7-10,12-13H2,1-4H3,(H,24,27)/t15-,16+,20?,22?/m1/s1.

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

3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 435.59 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 140524130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).