3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H12IN5O3S2 — CID 71716246

IUPAC3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(I)cc1-c1cn[nH]c1
InChIInChI=1S/C19H12IN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24)
InChIKeyMTCVLWQDCBNERA-UHFFFAOYSA-N
MW549.38 g/mol
LogP4.60
Rot. Bonds6

About 3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716246) has the molecular formula C19H12IN5O3S2 and a molecular weight of 549.38 g/mol. Its IUPAC name is 3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716246
Molecular FormulaC19H12IN5O3S2
Molecular Weight549.38 g/mol
Exact Mass548.94
IUPAC Name3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(I)cc1-c1cn[nH]c1
InChIInChI=1S/C19H12IN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24)
InChIKeyMTCVLWQDCBNERA-UHFFFAOYSA-N
XLogP4.60
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.38
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716246) is 3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(I)cc1-c1cn[nH]c1.
What is the InChIKey of 3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is MTCVLWQDCBNERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12IN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24).
What are the key properties of 3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 549.38 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).