3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C18H12ClN7O3S2 — CID 142788216

IUPAC3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1c(Oc2ccc(Cl)cc2-c2cn[nH]c2N)ccc(-c2ncns2)c1S(N)(=O)=O
InChIInChI=1S/C18H12ClN7O3S2/c19-9-1-3-14(11(5-9)13-7-24-26-17(13)21)29-15-4-2-10(18-23-8-25-30-18)16(12(15)6-20)31(22,27)28/h1-5,7-8H,(H3,21,24,26)(H2,22,27,28)
InChIKeyQJRZYOZXPNYMDR-UHFFFAOYSA-N
MW473.93 g/mol
LogP3.14
Rot. Bonds5

About 3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 142788216) has the molecular formula C18H12ClN7O3S2 and a molecular weight of 473.93 g/mol. Its IUPAC name is 3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID142788216
Molecular FormulaC18H12ClN7O3S2
Molecular Weight473.93 g/mol
Exact Mass473.01
IUPAC Name3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1c(Oc2ccc(Cl)cc2-c2cn[nH]c2N)ccc(-c2ncns2)c1S(N)(=O)=O
InChIInChI=1S/C18H12ClN7O3S2/c19-9-1-3-14(11(5-9)13-7-24-26-17(13)21)29-15-4-2-10(18-23-8-25-30-18)16(12(15)6-20)31(22,27)28/h1-5,7-8H,(H3,21,24,26)(H2,22,27,28)
InChIKeyQJRZYOZXPNYMDR-UHFFFAOYSA-N
XLogP3.14
TPSA173.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 142788216) is 3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1c(Oc2ccc(Cl)cc2-c2cn[nH]c2N)ccc(-c2ncns2)c1S(N)(=O)=O.
What is the InChIKey of 3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is QJRZYOZXPNYMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN7O3S2/c19-9-1-3-14(11(5-9)13-7-24-26-17(13)21)29-15-4-2-10(18-23-8-25-30-18)16(12(15)6-20)31(22,27)28/h1-5,7-8H,(H3,21,24,26)(H2,22,27,28).
What are the key properties of 3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 473.93 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-2-cyano-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 142788216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).