N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

C23H29N3O5S — CID 143014417

IUPACN-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(C(=O)C1Cc2cccc(NS(C)(=O)=O)c2O1)C(CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H29N3O5S/c1-25(20(16-7-4-3-5-8-16)15-26-12-11-18(27)14-26)23(28)21-13-17-9-6-10-19(22(17)31-21)24-32(2,29)30/h3-10,18,20-21,24,27H,11-15H2,1-2H3/t18-,20?,21?/m0/s1
InChIKeyYAPVIJGWCDQIJZ-PELRDEGISA-N
MW459.57 g/mol
LogP1.63
Rot. Bonds7

About N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 143014417) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID143014417
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(C(=O)C1Cc2cccc(NS(C)(=O)=O)c2O1)C(CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H29N3O5S/c1-25(20(16-7-4-3-5-8-16)15-26-12-11-18(27)14-26)23(28)21-13-17-9-6-10-19(22(17)31-21)24-32(2,29)30/h3-10,18,20-21,24,27H,11-15H2,1-2H3/t18-,20?,21?/m0/s1
InChIKeyYAPVIJGWCDQIJZ-PELRDEGISA-N
XLogP1.63
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 22177137
(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 23567132
ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 143014465
N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-[4-(methanesulfonamido)phenyl]-N'-methylpropanediamide
CID 21074158
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride
CID 23594235
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N,1-dimethyl-2,3-dihydroindole-2-carboxamide
CID 22177087
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-3,4-dihydro-2H-chromene-4-carboxamide
CID 22177100
azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746392
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(methanesulfonamidomethyl)anilino]-N-methylacetamide
CID 69411818
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride
CID 22253451

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 143014417) is N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is CN(C(=O)C1Cc2cccc(NS(C)(=O)=O)c2O1)C(CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is YAPVIJGWCDQIJZ-PELRDEGISA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-25(20(16-7-4-3-5-8-16)15-26-12-11-18(27)14-26)23(28)21-13-17-9-6-10-19(22(17)31-21)24-32(2,29)30/h3-10,18,20-21,24,27H,11-15H2,1-2H3/t18-,20?,21?/m0/s1.
What are the key properties of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 143014417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).