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

C20H16N4O4S2 — CID 71719988

IUPAC3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H16N4O4S2/c21-13-14-12-17(30(26,27)23-20-22-9-11-29-20)7-8-18(14)28-16-5-3-15(4-6-16)24-10-1-2-19(24)25/h3-9,11-12H,1-2,10H2,(H,22,23)
InChIKeyZCNHFVHTRLYFFW-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.73
Rot. Bonds6

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

3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71719988) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71719988
Molecular FormulaC20H16N4O4S2
Molecular Weight440.51 g/mol
Exact Mass440.06
IUPAC Name3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H16N4O4S2/c21-13-14-12-17(30(26,27)23-20-22-9-11-29-20)7-8-18(14)28-16-5-3-15(4-6-16)24-10-1-2-19(24)25/h3-9,11-12H,1-2,10H2,(H,22,23)
InChIKeyZCNHFVHTRLYFFW-UHFFFAOYSA-N
XLogP3.73
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71719988) is 3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ZCNHFVHTRLYFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S2/c21-13-14-12-17(30(26,27)23-20-22-9-11-29-20)7-8-18(14)28-16-5-3-15(4-6-16)24-10-1-2-19(24)25/h3-9,11-12H,1-2,10H2,(H,22,23).
What are the key properties of 3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 440.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71719988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).