1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea

C21H24BrClN2O4S — CID 18461667

IUPAC1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Br)cc2C(C)C)c1
InChIInChI=1S/C21H24BrClN2O4S/c1-11(2)16-9-15(22)10-17(12(3)4)20(16)24-21(27)25-30(28,29)19-8-14(13(5)26)6-7-18(19)23/h6-12H,1-5H3,(H2,24,25,27)
InChIKeyKUWJRSJSVNMOPA-UHFFFAOYSA-N
MW515.86 g/mol
LogP6.06
Rot. Bonds6

About 1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea

1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 18461667) has the molecular formula C21H24BrClN2O4S and a molecular weight of 515.86 g/mol. Its IUPAC name is 1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea
PubChem CID18461667
Molecular FormulaC21H24BrClN2O4S
Molecular Weight515.86 g/mol
Exact Mass514.03
IUPAC Name1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Br)cc2C(C)C)c1
InChIInChI=1S/C21H24BrClN2O4S/c1-11(2)16-9-15(22)10-17(12(3)4)20(16)24-21(27)25-30(28,29)19-8-14(13(5)26)6-7-18(19)23/h6-12H,1-5H3,(H2,24,25,27)
InChIKeyKUWJRSJSVNMOPA-UHFFFAOYSA-N
XLogP6.06
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.86
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetylbenzenesulfonamide;1-(3-acetylphenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea
CID 70146128
1-[2-chloro-5-(1-hydroxyethyl)phenyl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 18461696
N-(5-acetyl-2-chlorophenyl)sulfonylpropanamide
CID 54295056
1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 18461600
1-(4-chloro-3-propan-2-ylphenyl)ethanone
CID 58358949
1-(5-acetylpyrimidin-2-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
CID 158391071
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461669
methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
CID 153337556
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-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 122499872
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea
CID 15479964
sodium;1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea;hydride
CID 172875133

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea (CID 18461667) is 1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea is CC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Br)cc2C(C)C)c1.
What is the InChIKey of 1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is KUWJRSJSVNMOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O4S/c1-11(2)16-9-15(22)10-17(12(3)4)20(16)24-21(27)25-30(28,29)19-8-14(13(5)26)6-7-18(19)23/h6-12H,1-5H3,(H2,24,25,27).
What are the key properties of 1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea?
1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 515.86 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-chlorophenyl)sulfonyl-3-[4-bromo-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 18461667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).