5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

C24H31N3O5S — CID 22177137

IUPAC5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(C(=O)C1Cc2cc(S(=O)(=O)N(C)C)ccc2O1)C(CN1CCC(O)C1)c1ccccc1
InChIInChI=1S/C24H31N3O5S/c1-25(2)33(30,31)20-9-10-22-18(13-20)14-23(32-22)24(29)26(3)21(17-7-5-4-6-8-17)16-27-12-11-19(28)15-27/h4-10,13,19,21,23,28H,11-12,14-16H2,1-3H3
InChIKeyDKAZHVWTZYELIE-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.51
Rot. Bonds7

About 5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 22177137) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID22177137
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(C(=O)C1Cc2cc(S(=O)(=O)N(C)C)ccc2O1)C(CN1CCC(O)C1)c1ccccc1
InChIInChI=1S/C24H31N3O5S/c1-25(2)33(30,31)20-9-10-22-18(13-20)14-23(32-22)24(29)26(3)21(17-7-5-4-6-8-17)16-27-12-11-19(28)15-27/h4-10,13,19,21,23,28H,11-12,14-16H2,1-3H3
InChIKeyDKAZHVWTZYELIE-UHFFFAOYSA-N
XLogP1.51
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 143014417
2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 143014393
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N,1-dimethyl-2,3-dihydroindole-2-carboxamide
CID 22177087
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-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 18653199
6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014502
6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014493

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 22177137) is 5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is CN(C(=O)C1Cc2cc(S(=O)(=O)N(C)C)ccc2O1)C(CN1CCC(O)C1)c1ccccc1.
What is the InChIKey of 5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is DKAZHVWTZYELIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-25(2)33(30,31)20-9-10-22-18(13-20)14-23(32-22)24(29)26(3)21(17-7-5-4-6-8-17)16-27-12-11-19(28)15-27/h4-10,13,19,21,23,28H,11-12,14-16H2,1-3H3.
What are the key properties of 5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 22177137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).