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

C17H12Cl2N6O3S2 — CID 71718741

IUPAC4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C17H12Cl2N6O3S2/c18-9-1-3-14(11(5-9)12-7-22-24-16(12)20)28-15-4-2-10(6-13(15)19)30(26,27)25-17-21-8-23-29-17/h1-8H,(H3,20,22,24)(H,21,23,25)
InChIKeyDLXZFEVOWJLGOB-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.41
Rot. Bonds6

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

4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71718741) has the molecular formula C17H12Cl2N6O3S2 and a molecular weight of 483.36 g/mol. Its IUPAC name is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71718741
Molecular FormulaC17H12Cl2N6O3S2
Molecular Weight483.36 g/mol
Exact Mass481.98
IUPAC Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C17H12Cl2N6O3S2/c18-9-1-3-14(11(5-9)12-7-22-24-16(12)20)28-15-4-2-10(6-13(15)19)30(26,27)25-17-21-8-23-29-17/h1-8H,(H3,20,22,24)(H,21,23,25)
InChIKeyDLXZFEVOWJLGOB-UHFFFAOYSA-N
XLogP4.41
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.41
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]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71718741) is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1Cl.
What is the InChIKey of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is DLXZFEVOWJLGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6O3S2/c18-9-1-3-14(11(5-9)12-7-22-24-16(12)20)28-15-4-2-10(6-13(15)19)30(26,27)25-17-21-8-23-29-17/h1-8H,(H3,20,22,24)(H,21,23,25).
What are the key properties of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 483.36 g/mol, XLogP of 4.41, 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]-3-chloro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71718741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).