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

C28H33N3O4S — CID 23594223

IUPAC2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C28H33N3O4S/c1-30(27(24-8-4-2-5-9-24)21-31-17-16-25(32)20-31)28(33)18-22-12-14-23(15-13-22)19-29-36(34,35)26-10-6-3-7-11-26/h2-15,25,27,29,32H,16-21H2,1H3/t25-,27+/m0/s1
InChIKeyRFTFWKNANMTQDF-AHKZPQOWSA-N
MW507.66 g/mol
LogP2.97
Rot. Bonds10

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

2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 23594223) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
PubChem CID23594223
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C28H33N3O4S/c1-30(27(24-8-4-2-5-9-24)21-31-17-16-25(32)20-31)28(33)18-22-12-14-23(15-13-22)19-29-36(34,35)26-10-6-3-7-11-26/h2-15,25,27,29,32H,16-21H2,1H3/t25-,27+/m0/s1
InChIKeyRFTFWKNANMTQDF-AHKZPQOWSA-N
XLogP2.97
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(S)-2-((S)-3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-2-[4-(methanesulfonylamino-methyl)-phenyl]-N-methyl-acetamide
CID 11201660
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-[(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
N-[(S)-2-((S)-3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-2-{4-[(toluene-4-sulfonylamino)-methyl]-phenyl}-acetamide
CID 23594247
N-[(S)-2-((S)-3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-2-[4-(phenylmethanesulfonylamino-methyl)-phenyl]-acetamide
CID 44399493
N-[(S)-2-((S)-3-Hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-N-methyl-2-{4-[(thiophen-2-ylmethanesulfonylamino)-methyl]-phenyl}-acetamide
CID 44399648
N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide
CID 45488252

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 23594223) is 2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The InChIKey is RFTFWKNANMTQDF-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-30(27(24-8-4-2-5-9-24)21-31-17-16-25(32)20-31)28(33)18-22-12-14-23(15-13-22)19-29-36(34,35)26-10-6-3-7-11-26/h2-15,25,27,29,32H,16-21H2,1H3/t25-,27+/m0/s1.
What are the key properties of 2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 507.66 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonamidomethyl)phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 23594223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).