5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C19H17Cl2FN4O3S2 — CID 46841081

IUPAC5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F
InChIInChI=1S/C19H17Cl2FN4O3S2/c20-12-1-2-16(13(7-12)11-3-5-23-6-4-11)29-17-9-15(22)18(8-14(17)21)31(27,28)26-19-24-10-25-30-19/h1-2,7-11,23H,3-6H2,(H,24,25,26)
InChIKeyOXAFRZDULPTTCE-UHFFFAOYSA-N
MW503.41 g/mol
LogP5.04
Rot. Bonds6

About 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46841081) has the molecular formula C19H17Cl2FN4O3S2 and a molecular weight of 503.41 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID46841081
Molecular FormulaC19H17Cl2FN4O3S2
Molecular Weight503.41 g/mol
Exact Mass502.01
IUPAC Name5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F
InChIInChI=1S/C19H17Cl2FN4O3S2/c20-12-1-2-16(13(7-12)11-3-5-23-6-4-11)29-17-9-15(22)18(8-14(17)21)31(27,28)26-19-24-10-25-30-19/h1-2,7-11,23H,3-6H2,(H,24,25,26)
InChIKeyOXAFRZDULPTTCE-UHFFFAOYSA-N
XLogP5.04
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558883
4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 89545507
5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 46840681
4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71557630
4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71557789
4-[[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558118
2,5-difluoro-4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558271
4-[[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558272
2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558274
4-[[(3S,4R)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558578
4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558725
5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71716232

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46841081) is 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F.
What is the InChIKey of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is OXAFRZDULPTTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O3S2/c20-12-1-2-16(13(7-12)11-3-5-23-6-4-11)29-17-9-15(22)18(8-14(17)21)31(27,28)26-19-24-10-25-30-19/h1-2,7-11,23H,3-6H2,(H,24,25,26).
What are the key properties of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 503.41 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46841081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).