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

C18H11ClN6O3S2 — CID 46840949

IUPAC4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIInChI=1S/C18H11ClN6O3S2/c19-13-1-3-17(15(6-13)12-8-22-23-9-12)28-16-4-2-14(5-11(16)7-20)30(26,27)25-18-21-10-24-29-18/h1-6,8-10H,(H,22,23)(H,21,24,25)
InChIKeyREYUORGZKYONMN-UHFFFAOYSA-N
MW458.91 g/mol
LogP4.05
Rot. Bonds6

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

4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46840949) has the molecular formula C18H11ClN6O3S2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID46840949
Molecular FormulaC18H11ClN6O3S2
Molecular Weight458.91 g/mol
Exact Mass458.00
IUPAC Name4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIInChI=1S/C18H11ClN6O3S2/c19-13-1-3-17(15(6-13)12-8-22-23-9-12)28-16-4-2-14(5-11(16)7-20)30(26,27)25-18-21-10-24-29-18/h1-6,8-10H,(H,22,23)(H,21,24,25)
InChIKeyREYUORGZKYONMN-UHFFFAOYSA-N
XLogP4.05
TPSA133.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46840949) is 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1.
What is the InChIKey of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is REYUORGZKYONMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6O3S2/c19-13-1-3-17(15(6-13)12-8-22-23-9-12)28-16-4-2-14(5-11(16)7-20)30(26,27)25-18-21-10-24-29-18/h1-6,8-10H,(H,22,23)(H,21,24,25).
What are the key properties of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 458.91 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46840949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).