2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide

C20H25N3O5S — CID 57399481

IUPAC2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide
SMILESCc1cc2cc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIInChI=1S/C20H25N3O5S/c1-14-11-15-12-16(6-7-18(15)28-14)29(26,27)21-17-5-4-10-23(20(17)25)13-19(24)22-8-2-3-9-22/h6-7,11-12,17,21H,2-5,8-10,13H2,1H3/t17-/m0/s1
InChIKeyMZBBGGHIUUATCY-KRWDZBQOSA-N
MW419.50 g/mol
LogP1.63
Rot. Bonds5

About 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide

2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide (PubChem CID 57399481) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide
PubChem CID57399481
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide
SMILESCc1cc2cc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIInChI=1S/C20H25N3O5S/c1-14-11-15-12-16(6-7-18(15)28-14)29(26,27)21-17-5-4-10-23(20(17)25)13-19(24)22-8-2-3-9-22/h6-7,11-12,17,21H,2-5,8-10,13H2,1H3/t17-/m0/s1
InChIKeyMZBBGGHIUUATCY-KRWDZBQOSA-N
XLogP1.63
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzofuran-2-sulfonamide
CID 16125616
6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzofuran-2-sulfonamide
CID 16124704
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpyrrolidin-2-yl]methanone
CID 44570765
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570960
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570962
[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570963
1-dibenzofuran-2-ylsulfonyl-N,N-diethylpiperidine-4-carboxamide
CID 2919510
N-cyclopentyl-5-(3,5-dimethylpiperidin-1-ylsulfonyl)-3-methylbenzofuran-2-carboxamide
CID 15998702
BOC-piperidinyl glycine derivative, 29
CID 44143591
N-[2-(dimethylamino)ethyl]-3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3289877
5-[(diethylamino)sulfonyl]-3-methyl-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide
CID 4255779
2-[4-(Dibenzofuran-3-ylsulfonylamino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]guanidine
CID 44380281

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide?
The IUPAC name of 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide (CID 57399481) is 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide.
What is the SMILES notation for 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide?
The canonical SMILES for 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide is Cc1cc2cc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCCC4)C3=O)ccc2o1.
What is the InChIKey of 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide?
The InChIKey is MZBBGGHIUUATCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-14-11-15-12-16(6-7-18(15)28-14)29(26,27)21-17-5-4-10-23(20(17)25)13-19(24)22-8-2-3-9-22/h6-7,11-12,17,21H,2-5,8-10,13H2,1H3/t17-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide?
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide has a molecular weight of 419.50 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 57399481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).