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

C23H31N3O4S — CID 11201660

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-25(22(20-6-4-3-5-7-20)17-26-13-12-21(27)16-26)23(28)14-18-8-10-19(11-9-18)15-24-31(2,29)30/h3-11,21-22,24,27H,12-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyHLZPUXJHOJGNRM-FCHUYYIVSA-N
MW445.59 g/mol
LogP1.54
Rot. Bonds9

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

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide (PubChem CID 11201660) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide
PubChem CID11201660
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-25(22(20-6-4-3-5-7-20)17-26-13-12-21(27)16-26)23(28)14-18-8-10-19(11-9-18)15-24-31(2,29)30/h3-11,21-22,24,27H,12-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyHLZPUXJHOJGNRM-FCHUYYIVSA-N
XLogP1.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Asimadoline
CID 179340
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide
CID 10342726
2-{4-[(Butane-1-sulfonylamino)-methyl]-phenyl}-N-[(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-acetamide
CID 23594225
2-[4-(Ethanesulfonylamino-methyl)-phenyl]-N-[(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-acetamide
CID 23594227
2-[4-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 11270347
2-{4-[(4-Fluoro-benzenesulfonylamino)-methyl]-phenyl}-N-[(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-acetamide
CID 23594220
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-[2-(methanesulfonamido)ethyl]phenyl]-N-methylacetamide
CID 23594230
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-[3-(methanesulfonamido)propyl]phenyl]-N-methylacetamide
CID 23594232
N-[(S)-2-((S)-3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-2-{4-[(propane-1-sulfonylamino)-methyl]-phenyl}-acetamide
CID 23594241
N-[(S)-2-((S)-3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-2-{4-[(propane-2-sulfonylamino)-methyl]-phenyl}-acetamide
CID 23594243
2-[2-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 44399584
2-[4-(Benzenesulfonylamino-methyl)-phenyl]-N-[(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-acetamide
CID 23594223

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide (CID 11201660) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide is CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide?
The InChIKey is HLZPUXJHOJGNRM-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-25(22(20-6-4-3-5-7-20)17-26-13-12-21(27)16-26)23(28)14-18-8-10-19(11-9-18)15-24-31(2,29)30/h3-11,21-22,24,27H,12-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)phenyl]-N-methylacetamide has a molecular weight of 445.59 g/mol, XLogP of 1.54, 9 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-(methanesulfonamidomethyl)phenyl]-N-methylacetamide is sourced from PubChem (CID 11201660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).