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

C23H32N4O4S — CID 69411818

IUPACN-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CCC(O)C1)c1ccccc1
InChIInChI=1S/C23H32N4O4S/c1-26(22(19-6-4-3-5-7-19)17-27-13-12-21(28)16-27)23(29)15-24-20-10-8-18(9-11-20)14-25-32(2,30)31/h3-11,21-22,24-25,28H,12-17H2,1-2H3/t21?,22-/m1/s1
InChIKeyKSJVLVHZBFRYDV-FOIFJWKZSA-N
MW460.60 g/mol
LogP1.41
Rot. Bonds10

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

N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide (PubChem CID 69411818) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide
PubChem CID69411818
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC NameN-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CCC(O)C1)c1ccccc1
InChIInChI=1S/C23H32N4O4S/c1-26(22(19-6-4-3-5-7-19)17-27-13-12-21(28)16-27)23(29)15-24-20-10-8-18(9-11-20)14-25-32(2,30)31/h3-11,21-22,24-25,28H,12-17H2,1-2H3/t21?,22-/m1/s1
InChIKeyKSJVLVHZBFRYDV-FOIFJWKZSA-N
XLogP1.41
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloroanilino)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 67854423
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide
CID 21074150
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-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-[2-(methanesulfonamido)ethyl]phenyl]-N-methylacetamide;hydrochloride
CID 23594231
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(propylsulfonylamino)methyl]phenyl]acetamide
CID 22253485
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride
CID 22253451
N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide
CID 21074158
2-(2-cyanoanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 11485758
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[6-(methanesulfonamido)quinolin-4-yl]oxy-N-methylacetamide
CID 118279531

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide?
The IUPAC name of N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide (CID 69411818) is N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide.
What is the SMILES notation for N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide?
The canonical SMILES for N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide is CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CCC(O)C1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide?
The InChIKey is KSJVLVHZBFRYDV-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-26(22(19-6-4-3-5-7-19)17-27-13-12-21(28)16-27)23(29)15-24-20-10-8-18(9-11-20)14-25-32(2,30)31/h3-11,21-22,24-25,28H,12-17H2,1-2H3/t21?,22-/m1/s1.
What are the key properties of N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide?
N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide has a molecular weight of 460.60 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide is sourced from PubChem (CID 69411818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).