2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide

C22H20ClN5O5S2 — CID 58326868

IUPAC2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide
SMILESNS(=O)(=O)CCOc1cc(-n2ccccc2=O)ccc1-n1cc(CCC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C22H20ClN5O5S2/c23-21-9-8-20(34-21)18(29)7-4-15-14-28(26-25-15)17-6-5-16(27-10-2-1-3-22(27)30)13-19(17)33-11-12-35(24,31)32/h1-3,5-6,8-10,13-14H,4,7,11-12H2,(H2,24,31,32)
InChIKeyYNGXHQGICFNNJA-UHFFFAOYSA-N
MW534.02 g/mol
LogP2.62
Rot. Bonds10

About 2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide

2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide (PubChem CID 58326868) has the molecular formula C22H20ClN5O5S2 and a molecular weight of 534.02 g/mol. Its IUPAC name is 2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide
PubChem CID58326868
Molecular FormulaC22H20ClN5O5S2
Molecular Weight534.02 g/mol
Exact Mass533.06
IUPAC Name2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide
SMILESNS(=O)(=O)CCOc1cc(-n2ccccc2=O)ccc1-n1cc(CCC(=O)c2ccc(Cl)s2)nn1
InChIInChI=1S/C22H20ClN5O5S2/c23-21-9-8-20(34-21)18(29)7-4-15-14-28(26-25-15)17-6-5-16(27-10-2-1-3-22(27)30)13-19(17)33-11-12-35(24,31)32/h1-3,5-6,8-10,13-14H,4,7,11-12H2,(H2,24,31,32)
InChIKeyYNGXHQGICFNNJA-UHFFFAOYSA-N
XLogP2.62
TPSA139.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-piperidin-1-ylphenyl]pyridin-2-one
CID 58326784
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-imidazol-1-ylphenyl]pyridin-2-one
CID 58326862
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-fluorophenyl]pyridin-2-one;1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-hydroxyphenyl]pyridin-2-one;1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(pyridin-3-ylmethoxy)phenyl]pyridin-2-one
CID 160594651
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-[4-(dimethylamino)butanoyl]phenyl]pyridin-2-one
CID 58326772
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(2-pyrrol-1-ylethoxy)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 59849097
2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-N-methyl-N-[2-(methylamino)ethyl]-5-(2-oxo-1-pyridinyl)benzamide
CID 58326828
5-chloro-N-[[1-[2-[(2S)-2,3-dihydroxypropoxy]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 25002203
N-[[1-[2-(aminomethyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849061
N-[[1-[2-carbamoyl-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849086
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one
CID 153255917
N-[[1-[2-(1-acetylpiperidin-4-yl)oxy-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 25000584
5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997758

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide?
The IUPAC name of 2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide (CID 58326868) is 2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide.
What is the SMILES notation for 2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide?
The canonical SMILES for 2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide is NS(=O)(=O)CCOc1cc(-n2ccccc2=O)ccc1-n1cc(CCC(=O)c2ccc(Cl)s2)nn1.
What is the InChIKey of 2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide?
The InChIKey is YNGXHQGICFNNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O5S2/c23-21-9-8-20(34-21)18(29)7-4-15-14-28(26-25-15)17-6-5-16(27-10-2-1-3-22(27)30)13-19(17)33-11-12-35(24,31)32/h1-3,5-6,8-10,13-14H,4,7,11-12H2,(H2,24,31,32).
What are the key properties of 2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide?
2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide has a molecular weight of 534.02 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenoxy]ethanesulfonamide is sourced from PubChem (CID 58326868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).