2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

C23H31N3O4S — CID 143014393

IUPAC2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CC(CN(C)C(CN1CC[C@H](O)C1)c1ccccc1)O2
InChIInChI=1S/C23H31N3O4S/c1-24-31(28,29)21-8-9-23-18(13-21)12-20(30-23)15-25(2)22(17-6-4-3-5-7-17)16-26-11-10-19(27)14-26/h3-9,13,19-20,22,24,27H,10-12,14-16H2,1-2H3/t19-,20?,22?/m0/s1
InChIKeyFFITVJDKTSUWQN-YMISUZCDSA-N
MW445.59 g/mol
LogP1.64
Rot. Bonds8

About 2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 143014393) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID143014393
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CC(CN(C)C(CN1CC[C@H](O)C1)c1ccccc1)O2
InChIInChI=1S/C23H31N3O4S/c1-24-31(28,29)21-8-9-23-18(13-21)12-20(30-23)15-25(2)22(17-6-4-3-5-7-17)16-26-11-10-19(27)14-26/h3-9,13,19-20,22,24,27H,10-12,14-16H2,1-2H3/t19-,20?,22?/m0/s1
InChIKeyFFITVJDKTSUWQN-YMISUZCDSA-N
XLogP1.64
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.64
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-methyl-1-(4-methylsulfonylphenyl)methanesulfonamide
CID 67839495
(3S)-1-[(2S)-2-[methyl-[2-(2-nitrophenyl)ethyl]amino]-2-phenylethyl]pyrrolidin-3-ol
CID 144767871
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 143014417
(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide
CID 21361724
(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
CID 160869676
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-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N,1-dimethyl-2,3-dihydroindole-2-carboxamide
CID 22177087

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of 2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 143014393) is 2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for 2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for 2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)CC(CN(C)C(CN1CC[C@H](O)C1)c1ccccc1)O2.
What is the InChIKey of 2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is FFITVJDKTSUWQN-YMISUZCDSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-24-31(28,29)21-8-9-23-18(13-21)12-20(30-23)15-25(2)22(17-6-4-3-5-7-17)16-26-11-10-19(27)14-26/h3-9,13,19-20,22,24,27H,10-12,14-16H2,1-2H3/t19-,20?,22?/m0/s1.
What are the key properties of 2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 445.59 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 143014393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).