1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea

C21H28ClN5O4S — CID 137404286

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cncc(N2CCOCC2)n1
InChIInChI=1S/C21H28ClN5O4S/c1-13(2)16-9-15(22)10-17(14(3)4)20(16)25-21(28)26-32(29,30)19-12-23-11-18(24-19)27-5-7-31-8-6-27/h9-14H,5-8H2,1-4H3,(H2,25,26,28)
InChIKeyAULJQWYAHVYSNR-UHFFFAOYSA-N
MW482.01 g/mol
LogP3.72
Rot. Bonds6

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea (PubChem CID 137404286) has the molecular formula C21H28ClN5O4S and a molecular weight of 482.01 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea
PubChem CID137404286
Molecular FormulaC21H28ClN5O4S
Molecular Weight482.01 g/mol
Exact Mass481.16
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cncc(N2CCOCC2)n1
InChIInChI=1S/C21H28ClN5O4S/c1-13(2)16-9-15(22)10-17(14(3)4)20(16)25-21(28)26-32(29,30)19-12-23-11-18(24-19)27-5-7-31-8-6-27/h9-14H,5-8H2,1-4H3,(H2,25,26,28)
InChIKeyAULJQWYAHVYSNR-UHFFFAOYSA-N
XLogP3.72
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea
CID 137404281
CID 175753184
CID 175753184
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea
CID 155076487
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 122499872
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea
CID 157149094
1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
CID 156508595
1-[3-(2-hydroxypropan-2-yl)-5-morpholin-4-ylphenyl]sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
CID 158301243
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
CID 138532543
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461669
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
CID 137402995
1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 137403692
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea
CID 15479964

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea (CID 137404286) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cncc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea?
The InChIKey is AULJQWYAHVYSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O4S/c1-13(2)16-9-15(22)10-17(14(3)4)20(16)25-21(28)26-32(29,30)19-12-23-11-18(24-19)27-5-7-31-8-6-27/h9-14H,5-8H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea has a molecular weight of 482.01 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea is sourced from PubChem (CID 137404286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).