N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide

C23H29N3O6S2 — CID 146211355

About N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide

N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide (PubChem CID 146211355) has the molecular formula C23H29N3O6S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
• PubChem CID: 146211355
• Molecular Formula: C23H29N3O6S2
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
• SMILES: C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)N(CCO)Cc3ccccc3)cc2)C1
• InChI: InChI=1S/C23H29N3O6S2/c1-2-33(29,30)24-16-20-12-13-26(18-20)34(31,32)22-10-8-21(9-11-22)23(28)25(14-15-27)17-19-6-4-3-5-7-19/h2-11,20,24,27H,1,12-18H2/t20-/m1/s1
• InChIKey: UDCIAIQHQYOLNS-HXUWFJFHSA-N
• XLogP: 1.39
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide?

The IUPAC name of N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide (CID 146211355) is N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide.

What is the SMILES notation for N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide?

The canonical SMILES for N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)N(CCO)Cc3ccccc3)cc2)C1.

What is the InChIKey of N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide?

The InChIKey is UDCIAIQHQYOLNS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29N3O6S2/c1-2-33(29,30)24-16-20-12-13-26(18-20)34(31,32)22-10-8-21(9-11-22)23(28)25(14-15-27)17-19-6-4-3-5-7-19/h2-11,20,24,27H,1,12-18H2/t20-/m1/s1.

What are the key properties of N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide?

N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide has a molecular weight of 507.63 g/mol, XLogP of 1.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 146211355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).