2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate

C16H14ClN3O5S2 — CID 22027912

IUPAC2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOC(=O)c2ccco2)ns1
InChIInChI=1S/C16H14ClN3O5S2/c1-10-11(17)4-2-6-13(10)27(22,23)20-16-18-14(19-26-16)7-9-25-15(21)12-5-3-8-24-12/h2-6,8H,7,9H2,1H3,(H,18,19,20)
InChIKeyLQTBBRKQXGPSBR-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.29
Rot. Bonds7

About 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate

2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate (PubChem CID 22027912) has the molecular formula C16H14ClN3O5S2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate.

Molecular Properties

Compound Name2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate
PubChem CID22027912
Molecular FormulaC16H14ClN3O5S2
Molecular Weight427.89 g/mol
Exact Mass427.01
IUPAC Name2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOC(=O)c2ccco2)ns1
InChIInChI=1S/C16H14ClN3O5S2/c1-10-11(17)4-2-6-13(10)27(22,23)20-16-18-14(19-26-16)7-9-25-15(21)12-5-3-8-24-12/h2-6,8H,7,9H2,1H3,(H,18,19,20)
InChIKeyLQTBBRKQXGPSBR-UHFFFAOYSA-N
XLogP3.29
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-2-methylbenzenesulfonamide
CID 21081335
3-chloro-N-[3-[2-(diethylamino)ethyl]-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]-N-methoxy-N-methylacetamide
CID 172777152
3-chloro-2-methyl-N-[3-[2-(3-oxomorpholin-4-yl)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
CID 22028052
3-chloro-N-[4-(2-methoxyethyl)-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 87546416
furan-2-yl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate
CID 10216591
3-chloro-2-methyl-N-(3-thiophen-3-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 21081314
3-chloro-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzenesulfonamide
CID 10193584
2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]acetamide
CID 10286794
3-chloro-2-methyl-N-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 21081312
3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]propyl methanesulfonate
CID 87546687
ethyl 2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]acetate
CID 11199690
N-[4-(2-bromoethyl)-1,3-thiazol-2-yl]-3-chloro-2-methylbenzenesulfonamide
CID 11292384

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate?
The IUPAC name of 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate (CID 22027912) is 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate.
What is the SMILES notation for 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate?
The canonical SMILES for 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCOC(=O)c2ccco2)ns1.
What is the InChIKey of 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate?
The InChIKey is LQTBBRKQXGPSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5S2/c1-10-11(17)4-2-6-13(10)27(22,23)20-16-18-14(19-26-16)7-9-25-15(21)12-5-3-8-24-12/h2-6,8H,7,9H2,1H3,(H,18,19,20).
What are the key properties of 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate?
2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate has a molecular weight of 427.89 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]ethyl furan-2-carboxylate is sourced from PubChem (CID 22027912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).