4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide

C18H13Cl2FN6O3S2 — CID 71717515

IUPAC4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1nsc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(Cl)cc3-c3cn[nH]c3N)cc2F)n1
InChIInChI=1S/C18H13Cl2FN6O3S2/c1-8-24-18(31-26-8)27-32(28,29)16-5-12(20)15(6-13(16)21)30-14-3-2-9(19)4-10(14)11-7-23-25-17(11)22/h2-7H,1H3,(H3,22,23,25)(H,24,26,27)
InChIKeyUWEINAZLAWQWJQ-UHFFFAOYSA-N
MW515.38 g/mol
LogP4.86
Rot. Bonds6

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

4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71717515) has the molecular formula C18H13Cl2FN6O3S2 and a molecular weight of 515.38 g/mol. Its IUPAC name is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71717515
Molecular FormulaC18H13Cl2FN6O3S2
Molecular Weight515.38 g/mol
Exact Mass513.99
IUPAC Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1nsc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(Cl)cc3-c3cn[nH]c3N)cc2F)n1
InChIInChI=1S/C18H13Cl2FN6O3S2/c1-8-24-18(31-26-8)27-32(28,29)16-5-12(20)15(6-13(16)21)30-14-3-2-9(19)4-10(14)11-7-23-25-17(11)22/h2-7H,1H3,(H3,22,23,25)(H,24,26,27)
InChIKeyUWEINAZLAWQWJQ-UHFFFAOYSA-N
XLogP4.86
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71717515) is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cc1nsc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(Cl)cc3-c3cn[nH]c3N)cc2F)n1.
What is the InChIKey of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is UWEINAZLAWQWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN6O3S2/c1-8-24-18(31-26-8)27-32(28,29)16-5-12(20)15(6-13(16)21)30-14-3-2-9(19)4-10(14)11-7-23-25-17(11)22/h2-7H,1H3,(H3,22,23,25)(H,24,26,27).
What are the key properties of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 515.38 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71717515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).