N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

C25H24FN5O4S3 — CID 11455908

IUPACN-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIInChI=1S/C25H24FN5O4S3/c1-36-19-5-2-4-18(13-19)35-25-20(12-15(26)14-27-25)24(32)28-16-8-10-17(11-9-16)31-38(33,34)22-7-3-6-21-23(22)30-37-29-21/h2-7,12-14,16-17,31H,8-11H2,1H3,(H,28,32)
InChIKeyUJFNXXMLTWWZLP-UHFFFAOYSA-N
MW573.70 g/mol
LogP4.76
Rot. Bonds8

About N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11455908) has the molecular formula C25H24FN5O4S3 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
PubChem CID11455908
Molecular FormulaC25H24FN5O4S3
Molecular Weight573.70 g/mol
Exact Mass573.10
IUPAC NameN-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIInChI=1S/C25H24FN5O4S3/c1-36-19-5-2-4-18(13-19)35-25-20(12-15(26)14-27-25)24(32)28-16-8-10-17(11-9-16)31-38(33,34)22-7-3-6-21-23(22)30-37-29-21/h2-7,12-14,16-17,31H,8-11H2,1H3,(H,28,32)
InChIKeyUJFNXXMLTWWZLP-UHFFFAOYSA-N
XLogP4.76
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.70
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
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N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(propanoylamino)cyclohexyl]pyridine-3-carboxamide
CID 159642889
5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
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N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 159168206
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CID 58746198
N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide
CID 161479925
N-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11328664
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CID 11466675
5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]cyclohexyl]pyridine-3-carboxamide
CID 59986452
5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 59984467
5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
CID 157467316

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11455908) is N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NS(=O)(=O)c3cccc4nsnc34)CC2)c1.
What is the InChIKey of N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is UJFNXXMLTWWZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S3/c1-36-19-5-2-4-18(13-19)35-25-20(12-15(26)14-27-25)24(32)28-16-8-10-17(11-9-16)31-38(33,34)22-7-3-6-21-23(22)30-37-29-21/h2-7,12-14,16-17,31H,8-11H2,1H3,(H,28,32).
What are the key properties of N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 573.70 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11455908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).