4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C23H18ClN7O4S2 — CID 71716198

IUPAC4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C23H18ClN7O4S2/c24-16-1-3-21(18(10-16)19-11-22(27-13-26-19)31-5-7-34-8-6-31)35-20-4-2-17(9-15(20)12-25)37(32,33)30-23-28-14-29-36-23/h1-4,9-11,13-14H,5-8H2,(H,28,29,30)
InChIKeyAISRUCCQZNEVRH-UHFFFAOYSA-N
MW556.03 g/mol
LogP3.95
Rot. Bonds7

About 4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716198) has the molecular formula C23H18ClN7O4S2 and a molecular weight of 556.03 g/mol. Its IUPAC name is 4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716198
Molecular FormulaC23H18ClN7O4S2
Molecular Weight556.03 g/mol
Exact Mass555.06
IUPAC Name4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C23H18ClN7O4S2/c24-16-1-3-21(18(10-16)19-11-22(27-13-26-19)31-5-7-34-8-6-31)35-20-4-2-17(9-15(20)12-25)37(32,33)30-23-28-14-29-36-23/h1-4,9-11,13-14H,5-8H2,(H,28,29,30)
InChIKeyAISRUCCQZNEVRH-UHFFFAOYSA-N
XLogP3.95
TPSA143.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.03
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716198) is 4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCOCC2)ncn1.
What is the InChIKey of 4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is AISRUCCQZNEVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O4S2/c24-16-1-3-21(18(10-16)19-11-22(27-13-26-19)31-5-7-34-8-6-31)35-20-4-2-17(9-15(20)12-25)37(32,33)30-23-28-14-29-36-23/h1-4,9-11,13-14H,5-8H2,(H,28,29,30).
What are the key properties of 4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 556.03 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).