1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea

C21H24ClFN2O4S — CID 18461600

IUPAC1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)ccc1F
InChIInChI=1S/C21H24ClFN2O4S/c1-11(2)16-8-14(22)9-17(12(3)4)20(16)24-21(27)25-30(28,29)15-6-7-19(23)18(10-15)13(5)26/h6-12H,1-5H3,(H2,24,25,27)
InChIKeyYTOMUIYRSXWTKD-UHFFFAOYSA-N
MW454.95 g/mol
LogP5.44
Rot. Bonds6

About 1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea

1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 18461600) has the molecular formula C21H24ClFN2O4S and a molecular weight of 454.95 g/mol. Its IUPAC name is 1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID18461600
Molecular FormulaC21H24ClFN2O4S
Molecular Weight454.95 g/mol
Exact Mass454.11
IUPAC Name1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)ccc1F
InChIInChI=1S/C21H24ClFN2O4S/c1-11(2)16-8-14(22)9-17(12(3)4)20(16)24-21(27)25-30(28,29)15-6-7-19(23)18(10-15)13(5)26/h6-12H,1-5H3,(H2,24,25,27)
InChIKeyYTOMUIYRSXWTKD-UHFFFAOYSA-N
XLogP5.44
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461669
1-(6-chloronaphthalen-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
CID 134258206
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-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide
CID 70146712
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea
CID 15479964
N-[3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]pyrazin-2-yl]acetamide
CID 155076509
3-acetyl-N-[(2R)-butan-2-yl]-4-fluorobenzenesulfonamide
CID 118684025
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea
CID 54533922
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 122499872
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea
CID 151643438
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea
CID 155076475

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea (CID 18461600) is 1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea is CC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)ccc1F.
What is the InChIKey of 1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is YTOMUIYRSXWTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O4S/c1-11(2)16-8-14(22)9-17(12(3)4)20(16)24-21(27)25-30(28,29)15-6-7-19(23)18(10-15)13(5)26/h6-12H,1-5H3,(H2,24,25,27).
What are the key properties of 1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?
1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 454.95 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 18461600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).