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

C17H11Cl2FN6O3S2 — CID 46841079

IUPAC4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C17H11Cl2FN6O3S2/c18-8-1-2-13(9(3-8)10-6-23-25-16(10)21)29-14-5-12(20)15(4-11(14)19)31(27,28)26-17-22-7-24-30-17/h1-7H,(H3,21,23,25)(H,22,24,26)
InChIKeyDMQSZULANKETQQ-UHFFFAOYSA-N
MW501.35 g/mol
LogP4.55
Rot. Bonds6

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

4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46841079) has the molecular formula C17H11Cl2FN6O3S2 and a molecular weight of 501.35 g/mol. Its IUPAC name is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(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-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID46841079
Molecular FormulaC17H11Cl2FN6O3S2
Molecular Weight501.35 g/mol
Exact Mass499.97
IUPAC Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C17H11Cl2FN6O3S2/c18-8-1-2-13(9(3-8)10-6-23-25-16(10)21)29-14-5-12(20)15(4-11(14)19)31(27,28)26-17-22-7-24-30-17/h1-7H,(H3,21,23,25)(H,22,24,26)
InChIKeyDMQSZULANKETQQ-UHFFFAOYSA-N
XLogP4.55
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.35
LogP ≤ 54.55
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-(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-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46841079) is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(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-(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-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl.
What is the InChIKey of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is DMQSZULANKETQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN6O3S2/c18-8-1-2-13(9(3-8)10-6-23-25-16(10)21)29-14-5-12(20)15(4-11(14)19)31(27,28)26-17-22-7-24-30-17/h1-7H,(H3,21,23,25)(H,22,24,26).
What are the key properties of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 501.35 g/mol, XLogP of 4.55, 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-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46841079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).