1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

C19H24ClFN2O5S — CID 118554755

IUPAC1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(CF)CCOCC2)c1O
InChIInChI=1S/C19H24ClFN2O5S/c1-12-3-2-4-14(12)22-18(25)23-15-6-5-13(20)17(16(15)24)29(26,27)19(11-21)7-9-28-10-8-19/h3,5-6,14,24H,2,4,7-11H2,1H3,(H2,22,23,25)/t14-/m1/s1
InChIKeyFTEMWJAKFXVGRR-CQSZACIVSA-N
MW446.93 g/mol
LogP3.57
Rot. Bonds5

About 1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118554755) has the molecular formula C19H24ClFN2O5S and a molecular weight of 446.93 g/mol. Its IUPAC name is 1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118554755
Molecular FormulaC19H24ClFN2O5S
Molecular Weight446.93 g/mol
Exact Mass446.11
IUPAC Name1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(CF)CCOCC2)c1O
InChIInChI=1S/C19H24ClFN2O5S/c1-12-3-2-4-14(12)22-18(25)23-15-6-5-13(20)17(16(15)24)29(26,27)19(11-21)7-9-28-10-8-19/h3,5-6,14,24H,2,4,7-11H2,1H3,(H2,22,23,25)/t14-/m1/s1
InChIKeyFTEMWJAKFXVGRR-CQSZACIVSA-N
XLogP3.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118554755) is 1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(CF)CCOCC2)c1O.
What is the InChIKey of 1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is FTEMWJAKFXVGRR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24ClFN2O5S/c1-12-3-2-4-14(12)22-18(25)23-15-6-5-13(20)17(16(15)24)29(26,27)19(11-21)7-9-28-10-8-19/h3,5-6,14,24H,2,4,7-11H2,1H3,(H2,22,23,25)/t14-/m1/s1.
What are the key properties of 1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 446.93 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118554755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).