N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide

C17H25N3O4S — CID 119543527

IUPACN-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide
SMILESCNCC1CCN(C(=O)CNS(=O)(=O)c2ccc3c(c2)COC3)CC1
InChIInChI=1S/C17H25N3O4S/c1-18-9-13-4-6-20(7-5-13)17(21)10-19-25(22,23)16-3-2-14-11-24-12-15(14)8-16/h2-3,8,13,18-19H,4-7,9-12H2,1H3
InChIKeyCRGDBPFZRJKILL-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.45
Rot. Bonds6

About N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide

N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide (PubChem CID 119543527) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide
PubChem CID119543527
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC NameN-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide
SMILESCNCC1CCN(C(=O)CNS(=O)(=O)c2ccc3c(c2)COC3)CC1
InChIInChI=1S/C17H25N3O4S/c1-18-9-13-4-6-20(7-5-13)17(21)10-19-25(22,23)16-3-2-14-11-24-12-15(14)8-16/h2-3,8,13,18-19H,4-7,9-12H2,1H3
InChIKeyCRGDBPFZRJKILL-UHFFFAOYSA-N
XLogP0.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 119365630
N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 112991023
N-(4-aminocyclohexyl)-2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetamide
CID 119475337
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119543466
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110429173
N-(2-amino-1-cyclopropylethyl)-2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetamide;hydrochloride
CID 119613784
[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl] 2-(1,3-dihydro-2-benzofuran-5-ylsulfonylamino)acetate
CID 167908932
N-ethyl-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119543123
3,4-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 110712399
N-(2-methoxyethyl)-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119542809
N-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 119651405
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;hydrochloride
CID 119563156

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide?
The IUPAC name of N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide (CID 119543527) is N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide?
The canonical SMILES for N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide is CNCC1CCN(C(=O)CNS(=O)(=O)c2ccc3c(c2)COC3)CC1.
What is the InChIKey of N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide?
The InChIKey is CRGDBPFZRJKILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-18-9-13-4-6-20(7-5-13)17(21)10-19-25(22,23)16-3-2-14-11-24-12-15(14)8-16/h2-3,8,13,18-19H,4-7,9-12H2,1H3.
What are the key properties of N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide?
N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide has a molecular weight of 367.47 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-dihydro-2-benzofuran-5-sulfonamide is sourced from PubChem (CID 119543527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).