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

C21H19ClN4O4S2 — CID 71719850

IUPAC4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1CN1CCC(O)C1
InChIInChI=1S/C21H19ClN4O4S2/c22-16-1-3-20(15(9-16)12-26-7-5-17(27)13-26)30-19-4-2-18(10-14(19)11-23)32(28,29)25-21-24-6-8-31-21/h1-4,6,8-10,17,27H,5,7,12-13H2,(H,24,25)
InChIKeyXOACVFZZSMTOQI-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.83
Rot. Bonds7

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

4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71719850) has the molecular formula C21H19ClN4O4S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is 4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71719850
Molecular FormulaC21H19ClN4O4S2
Molecular Weight490.99 g/mol
Exact Mass490.05
IUPAC Name4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1CN1CCC(O)C1
InChIInChI=1S/C21H19ClN4O4S2/c22-16-1-3-20(15(9-16)12-26-7-5-17(27)13-26)30-19-4-2-18(10-14(19)11-23)32(28,29)25-21-24-6-8-31-21/h1-4,6,8-10,17,27H,5,7,12-13H2,(H,24,25)
InChIKeyXOACVFZZSMTOQI-UHFFFAOYSA-N
XLogP3.83
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71719850) is 4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1CN1CCC(O)C1.
What is the InChIKey of 4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XOACVFZZSMTOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S2/c22-16-1-3-20(15(9-16)12-26-7-5-17(27)13-26)30-19-4-2-18(10-14(19)11-23)32(28,29)25-21-24-6-8-31-21/h1-4,6,8-10,17,27H,5,7,12-13H2,(H,24,25).
What are the key properties of 4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 490.99 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71719850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).