1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea

C22H27N3O4S — CID 18461748

IUPAC1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C(C)O)c1
InChIInChI=1S/C22H27N3O4S/c1-13(2)19-9-16(12-23)10-20(14(3)4)21(19)24-22(27)25-30(28,29)18-8-6-7-17(11-18)15(5)26/h6-11,13-15,26H,1-5H3,(H2,24,25,27)
InChIKeyXSBLNRWJMUKSMD-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea

1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea (PubChem CID 18461748) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea
PubChem CID18461748
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C(C)O)c1
InChIInChI=1S/C22H27N3O4S/c1-13(2)19-9-16(12-23)10-20(14(3)4)21(19)24-22(27)25-30(28,29)18-8-6-7-17(11-18)15(5)26/h6-11,13-15,26H,1-5H3,(H2,24,25,27)
InChIKeyXSBLNRWJMUKSMD-UHFFFAOYSA-N
XLogP4.37
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid
CID 175103449
1-[2,6-di(propan-2-yl)phenyl]-3-(3-formylphenyl)sulfonylurea
CID 18461733
1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 18461696
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-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea
CID 15479964
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide
CID 70146712
3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea
CID 70146128
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea
CID 152746787
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)-4-methylphenyl]sulfonylurea;3-(1-hydroxyethyl)-4-methylbenzenesulfonamide
CID 159998932
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea
CID 142588101
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxycyclohexyl)phenyl]sulfonylurea;3-(1-hydroxycyclohexyl)benzenesulfonamide
CID 70147742
1-(4-chlorophenyl)-3-(3-cyanophenyl)sulfonylurea
CID 14763066

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea?
The IUPAC name of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea (CID 18461748) is 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea is CC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C(C)O)c1.
What is the InChIKey of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea?
The InChIKey is XSBLNRWJMUKSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-13(2)19-9-16(12-23)10-20(14(3)4)21(19)24-22(27)25-30(28,29)18-8-6-7-17(11-18)15(5)26/h6-11,13-15,26H,1-5H3,(H2,24,25,27).
What are the key properties of 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea?
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea has a molecular weight of 429.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea is sourced from PubChem (CID 18461748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).