4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C18H10ClFN6O3S2 — CID 71716271

IUPAC4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(F)cc1-c1ccn[nH]1
InChIInChI=1S/C18H10ClFN6O3S2/c19-13-7-17(12(6-14(13)20)15-3-4-23-25-15)29-16-2-1-11(5-10(16)8-21)31(27,28)26-18-22-9-24-30-18/h1-7,9H,(H,23,25)(H,22,24,26)
InChIKeySIIBXPCDAQCURV-UHFFFAOYSA-N
MW476.90 g/mol
LogP4.19
Rot. Bonds6

About 4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716271) has the molecular formula C18H10ClFN6O3S2 and a molecular weight of 476.90 g/mol. Its IUPAC name is 4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716271
Molecular FormulaC18H10ClFN6O3S2
Molecular Weight476.90 g/mol
Exact Mass475.99
IUPAC Name4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(F)cc1-c1ccn[nH]1
InChIInChI=1S/C18H10ClFN6O3S2/c19-13-7-17(12(6-14(13)20)15-3-4-23-25-15)29-16-2-1-11(5-10(16)8-21)31(27,28)26-18-22-9-24-30-18/h1-7,9H,(H,23,25)(H,22,24,26)
InChIKeySIIBXPCDAQCURV-UHFFFAOYSA-N
XLogP4.19
TPSA133.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716271) is 4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(F)cc1-c1ccn[nH]1.
What is the InChIKey of 4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is SIIBXPCDAQCURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClFN6O3S2/c19-13-7-17(12(6-14(13)20)15-3-4-23-25-15)29-16-2-1-11(5-10(16)8-21)31(27,28)26-18-22-9-24-30-18/h1-7,9H,(H,23,25)(H,22,24,26).
What are the key properties of 4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 476.90 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).