N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride

C24H34ClN3O4S — CID 22253451

IUPACN-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(CNCS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1.Cl
InChIInChI=1S/C24H33N3O4S.ClH/c1-26(23(21-6-4-3-5-7-21)17-27-13-12-22(28)16-27)24(29)14-19-8-10-20(11-9-19)15-25-18-32(2,30)31;/h3-11,22-23,25,28H,12-18H2,1-2H3;1H
InChIKeyVDTKCVYHIIZKOO-UHFFFAOYSA-N
MW496.07 g/mol
LogP2.01
Rot. Bonds10

About N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride

N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride (PubChem CID 22253451) has the molecular formula C24H34ClN3O4S and a molecular weight of 496.07 g/mol. Its IUPAC name is N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride
PubChem CID22253451
Molecular FormulaC24H34ClN3O4S
Molecular Weight496.07 g/mol
Exact Mass495.20
IUPAC NameN-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1ccc(CNCS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1.Cl
InChIInChI=1S/C24H33N3O4S.ClH/c1-26(23(21-6-4-3-5-7-21)17-27-13-12-22(28)16-27)24(29)14-19-8-10-20(11-9-19)15-25-18-32(2,30)31;/h3-11,22-23,25,28H,12-18H2,1-2H3;1H
InChIKeyVDTKCVYHIIZKOO-UHFFFAOYSA-N
XLogP2.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.07
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride
CID 23594235
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[(propan-2-ylsulfonylamino)methyl]phenyl]acetamide
CID 23594243
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(propylsulfonylamino)methyl]phenyl]acetamide
CID 22253485
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-[2-(methanesulfonamido)ethyl]phenyl]-N-methylacetamide;hydrochloride
CID 23594231
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853
2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride
CID 22941425
N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide
CID 69411818
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 159694946
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 11304930
2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 67854380
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 18653199

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride (CID 22253451) is N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride is CN(C(=O)Cc1ccc(CNCS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1.Cl.
What is the InChIKey of N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride?
The InChIKey is VDTKCVYHIIZKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S.ClH/c1-26(23(21-6-4-3-5-7-21)17-27-13-12-22(28)16-27)24(29)14-19-8-10-20(11-9-19)15-25-18-32(2,30)31;/h3-11,22-23,25,28H,12-18H2,1-2H3;1H.
What are the key properties of N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride?
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride has a molecular weight of 496.07 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 22253451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).