3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol

C16H24N4O5S2 — CID 143076827

IUPAC3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol
SMILESCCOC1=NS(=O)N=C1C.CNc1cccc(S(=O)(=O)N2CCCC2)c1O
InChIInChI=1S/C11H16N2O3S.C5H8N2O2S/c1-12-9-5-4-6-10(11(9)14)17(15,16)13-7-2-3-8-13;1-3-9-5-4(2)6-10(8)7-5/h4-6,12,14H,2-3,7-8H2,1H3;3H2,1-2H3
InChIKeyLNNHZMKKBRWRFD-UHFFFAOYSA-N
MW416.53 g/mol
LogP1.69
Rot. Bonds4

About 3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol

3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol (PubChem CID 143076827) has the molecular formula C16H24N4O5S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol.

Molecular Properties

Compound Name3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol
PubChem CID143076827
Molecular FormulaC16H24N4O5S2
Molecular Weight416.53 g/mol
Exact Mass416.12
IUPAC Name3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol
SMILESCCOC1=NS(=O)N=C1C.CNc1cccc(S(=O)(=O)N2CCCC2)c1O
InChIInChI=1S/C11H16N2O3S.C5H8N2O2S/c1-12-9-5-4-6-10(11(9)14)17(15,16)13-7-2-3-8-13;1-3-9-5-4(2)6-10(8)7-5/h4-6,12,14H,2-3,7-8H2,1H3;3H2,1-2H3
InChIKeyLNNHZMKKBRWRFD-UHFFFAOYSA-N
XLogP1.69
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[(R)-(5-methylfuran-2-yl)-methyliodanuidylmethyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
CID 148909826
N-methyl-2-pyrrolidin-1-ylsulfonylpyridin-3-amine
CID 103303592
2-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,2,5-oxadiazol-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
CID 135458366
ethyl 1-quinolin-8-ylsulfonylpiperidine-3-carboxylate
CID 2917197
ethyl 1-[(2-amino-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 65427988
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-6-methylpyridine-2-carboxamide
CID 30748290
3-(azocan-1-ylsulfonyl)-N-propylpyridin-2-amine
CID 62150305
4-ethoxy-3-methoxy-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 55817562
(E)-3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 60549387
2-[[2-oxido-4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-2-ium-3-yl]amino]-6-pyrrolidin-1-ylsulfonylphenol
CID 135968066
N-methyl-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 62148456

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol?
The IUPAC name of 3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol (CID 143076827) is 3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol.
What is the SMILES notation for 3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol?
The canonical SMILES for 3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol is CCOC1=NS(=O)N=C1C.CNc1cccc(S(=O)(=O)N2CCCC2)c1O.
What is the InChIKey of 3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol?
The InChIKey is LNNHZMKKBRWRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S.C5H8N2O2S/c1-12-9-5-4-6-10(11(9)14)17(15,16)13-7-2-3-8-13;1-3-9-5-4(2)6-10(8)7-5/h4-6,12,14H,2-3,7-8H2,1H3;3H2,1-2H3.
What are the key properties of 3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol?
3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol has a molecular weight of 416.53 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methyl-1,2,5-thiadiazole 1-oxide;2-(methylamino)-6-pyrrolidin-1-ylsulfonylphenol is sourced from PubChem (CID 143076827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).