1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

C17H20ClF3N2O4S — CID 118554882

IUPAC1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C(F)(F)F)c1O
InChIInChI=1S/C17H20ClF3N2O4S/c1-9-5-4-6-11(9)22-15(25)23-12-8-7-10(18)14(13(12)24)28(26,27)16(2,3)17(19,20)21/h5,7-8,11,24H,4,6H2,1-3H3,(H2,22,23,25)/t11-/m1/s1
InChIKeyJAHPQYLVEHINFS-LLVKDONJSA-N
MW440.87 g/mol
LogP4.39
Rot. Bonds4

About 1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118554882) has the molecular formula C17H20ClF3N2O4S and a molecular weight of 440.87 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118554882
Molecular FormulaC17H20ClF3N2O4S
Molecular Weight440.87 g/mol
Exact Mass440.08
IUPAC Name1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C(F)(F)F)c1O
InChIInChI=1S/C17H20ClF3N2O4S/c1-9-5-4-6-11(9)22-15(25)23-12-8-7-10(18)14(13(12)24)28(26,27)16(2,3)17(19,20)21/h5,7-8,11,24H,4,6H2,1-3H3,(H2,22,23,25)/t11-/m1/s1
InChIKeyJAHPQYLVEHINFS-LLVKDONJSA-N
XLogP4.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118554882) is 1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C(F)(F)F)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is JAHPQYLVEHINFS-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20ClF3N2O4S/c1-9-5-4-6-11(9)22-15(25)23-12-8-7-10(18)14(13(12)24)28(26,27)16(2,3)17(19,20)21/h5,7-8,11,24H,4,6H2,1-3H3,(H2,22,23,25)/t11-/m1/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 440.87 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118554882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).