N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride

C22H30ClN3O4S — CID 23594235

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride (PubChem CID 23594235) has the molecular formula C22H30ClN3O4S and a molecular weight of 468.02 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride
• PubChem CID: 23594235
• Molecular Formula: C22H30ClN3O4S
• Molecular Weight: 468.02 g/mol
• Exact Mass: 467.16
• IUPAC Name: N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride
• SMILES: CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
• InChI: InChI=1S/C22H29N3O4S.ClH/c1-24(22(27)14-17-8-10-19(11-9-17)23-30(2,28)29)21(18-6-4-3-5-7-18)16-25-13-12-20(26)15-25;/h3-11,20-21,23,26H,12-16H2,1-2H3;1H/t20-,21+;/m0./s1
• InChIKey: KAFRLYYNFQGNRL-JUDYQFGCSA-N
• XLogP: 2.29
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.02
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride?

The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride (CID 23594235) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride.

What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride?

The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride is CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl.

What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride?

The InChIKey is KAFRLYYNFQGNRL-JUDYQFGCSA-N. The full InChI is InChI=1S/C22H29N3O4S.ClH/c1-24(22(27)14-17-8-10-19(11-9-17)23-30(2,28)29)21(18-6-4-3-5-7-18)16-25-13-12-20(26)15-25;/h3-11,20-21,23,26H,12-16H2,1-2H3;1H/t20-,21+;/m0./s1.

What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride?

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride has a molecular weight of 468.02 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 23594235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).